(2S)-3-(3-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(5-cyclopropyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-[5-(difluoromethoxy)-2-nitrophenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(4-isocyano-5-methyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C76H92ClF4N11O36 — CID 159797600

IUPAC(2S)-3-(3-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(5-cyclopropyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-[5-(difluoromethoxy)-2-nitrophenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(4-isocyano-5-methyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](COc1cc(C2CC2)ccc1[N+](=O)[O-])C(=O)O.CC(C)(C)OC(=O)N[C@@H](COc1cc(F)cc(F)c1[N+](=O)[O-])C(=O)O.CC(C)(C)OC(=O)N[C@@H](COc1cc(OC(F)F)ccc1[N+](=O)[O-])C(=O)O.CC(C)(C)OC(=O)N[C@@H](COc1cccc(Cl)c1[N+](=O)[O-])C(=O)O.[C-]#[N+]c1cc([N+](=O)[O-])c(OC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1C
InChIInChI=1S/C17H22N2O7.C16H19N3O7.C15H18F2N2O8.C14H17ClN2O7.C14H16F2N2O7/c1-17(2,3)26-16(22)18-12(15(20)21)9-25-14-8-11(10-4-5-10)6-7-13(14)19(23)24;1-9-6-13(12(19(23)24)7-10(9)17-5)25-8-11(14(20)21)18-15(22)26-16(2,3)4;1-15(2,3)27-14(22)18-9(12(20)21)7-25-11-6-8(26-13(16)17)4-5-10(11)19(23)24;1-14(2,3)24-13(20)16-9(12(18)19)7-23-10-6-4-5-8(15)11(10)17(21)22;1-14(2,3)25-13(21)17-9(12(19)20)6-24-10-5-7(15)4-8(16)11(10)18(22)23/h6-8,10,12H,4-5,9H2,1-3H3,(H,18,22)(H,20,21);6-7,11H,8H2,1-4H3,(H,18,22)(H,20,21);4-6,9,13H,7H2,1-3H3,(H,18,22)(H,20,21);4-6,9H,7H2,1-3H3,(H,16,20)(H,18,19);4-5,9H,6H2,1-3H3,(H,17,21)(H,19,20)/t12-;11-;3*9-/m00000/s1
InChIKeyNJJGMHAINUXGGI-XKTGQXHJSA-N
MW1847.06 g/mol
LogP13.03
Rot. Bonds33

About (2S)-3-(3-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(5-cyclopropyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-[5-(difluoromethoxy)-2-nitrophenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(4-isocyano-5-methyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-(3-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(5-cyclopropyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-[5-(difluoromethoxy)-2-nitrophenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(4-isocyano-5-methyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 159797600) has the molecular formula C76H92ClF4N11O36 and a molecular weight of 1847.06 g/mol. Its IUPAC name is (2S)-3-(3-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(5-cyclopropyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-[5-(difluoromethoxy)-2-nitrophenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(4-isocyano-5-methyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(5-cyclopropyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-[5-(difluoromethoxy)-2-nitrophenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(4-isocyano-5-methyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID159797600
Molecular FormulaC76H92ClF4N11O36
Molecular Weight1847.06 g/mol
Exact Mass1845.53
IUPAC Name(2S)-3-(3-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(5-cyclopropyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-[5-(difluoromethoxy)-2-nitrophenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(4-isocyano-5-methyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](COc1cc(C2CC2)ccc1[N+](=O)[O-])C(=O)O.CC(C)(C)OC(=O)N[C@@H](COc1cc(F)cc(F)c1[N+](=O)[O-])C(=O)O.CC(C)(C)OC(=O)N[C@@H](COc1cc(OC(F)F)ccc1[N+](=O)[O-])C(=O)O.CC(C)(C)OC(=O)N[C@@H](COc1cccc(Cl)c1[N+](=O)[O-])C(=O)O.[C-]#[N+]c1cc([N+](=O)[O-])c(OC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1C
InChIInChI=1S/C17H22N2O7.C16H19N3O7.C15H18F2N2O8.C14H17ClN2O7.C14H16F2N2O7/c1-17(2,3)26-16(22)18-12(15(20)21)9-25-14-8-11(10-4-5-10)6-7-13(14)19(23)24;1-9-6-13(12(19(23)24)7-10(9)17-5)25-8-11(14(20)21)18-15(22)26-16(2,3)4;1-15(2,3)27-14(22)18-9(12(20)21)7-25-11-6-8(26-13(16)17)4-5-10(11)19(23)24;1-14(2,3)24-13(20)16-9(12(18)19)7-23-10-6-4-5-8(15)11(10)17(21)22;1-14(2,3)25-13(21)17-9(12(19)20)6-24-10-5-7(15)4-8(16)11(10)18(22)23/h6-8,10,12H,4-5,9H2,1-3H3,(H,18,22)(H,20,21);6-7,11H,8H2,1-4H3,(H,18,22)(H,20,21);4-6,9,13H,7H2,1-3H3,(H,18,22)(H,20,21);4-6,9H,7H2,1-3H3,(H,16,20)(H,18,19);4-5,9H,6H2,1-3H3,(H,17,21)(H,19,20)/t12-;11-;3*9-/m00000/s1
InChIKeyNJJGMHAINUXGGI-XKTGQXHJSA-N
XLogP13.03
TPSA653.59 Ų
H-Bond Donors10
H-Bond Acceptors31
Rotatable Bonds33
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001847.06
LogP ≤ 513.03
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-3-(3-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(5-cyclopropyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-[5-(difluoromethoxy)-2-nitrophenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(4-isocyano-5-methyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 118564277
(2S)-3-(5-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67076714
(2S)-3-(3-fluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(4-methoxy-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(5-methoxy-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(2-methyl-6-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(3-methyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis((2S)-3-(4-methyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);(2S)-3-(5-methyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfur dioxide
CID 158811758
(2S)-3-(3,5-difluoro-4-methyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 90344842
3-(2-amino-5-cyclopropylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 123304231
3-(2-chlorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 118862711
(2R)-3-(4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58736947
(2S)-3-(5-fluoro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68781159
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitroquinolin-6-yl)oxypropanoic acid
CID 162467591
3-(2-bromo-6-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 77267687
(2S)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67076752
2-(cyclopropylamino)-3-(5-methoxy-2-nitrophenoxy)propanoic acid
CID 102703444

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(5-cyclopropyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-[5-(difluoromethoxy)-2-nitrophenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(4-isocyano-5-methyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(3-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(5-cyclopropyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-[5-(difluoromethoxy)-2-nitrophenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(4-isocyano-5-methyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 159797600) is (2S)-3-(3-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(5-cyclopropyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-[5-(difluoromethoxy)-2-nitrophenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(4-isocyano-5-methyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(3-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(5-cyclopropyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-[5-(difluoromethoxy)-2-nitrophenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(4-isocyano-5-methyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(3-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(5-cyclopropyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-[5-(difluoromethoxy)-2-nitrophenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(4-isocyano-5-methyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](COc1cc(C2CC2)ccc1[N+](=O)[O-])C(=O)O.CC(C)(C)OC(=O)N[C@@H](COc1cc(F)cc(F)c1[N+](=O)[O-])C(=O)O.CC(C)(C)OC(=O)N[C@@H](COc1cc(OC(F)F)ccc1[N+](=O)[O-])C(=O)O.CC(C)(C)OC(=O)N[C@@H](COc1cccc(Cl)c1[N+](=O)[O-])C(=O)O.[C-]#[N+]c1cc([N+](=O)[O-])c(OC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1C.
What is the InChIKey of (2S)-3-(3-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(5-cyclopropyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-[5-(difluoromethoxy)-2-nitrophenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(4-isocyano-5-methyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is NJJGMHAINUXGGI-XKTGQXHJSA-N. The full InChI is InChI=1S/C17H22N2O7.C16H19N3O7.C15H18F2N2O8.C14H17ClN2O7.C14H16F2N2O7/c1-17(2,3)26-16(22)18-12(15(20)21)9-25-14-8-11(10-4-5-10)6-7-13(14)19(23)24;1-9-6-13(12(19(23)24)7-10(9)17-5)25-8-11(14(20)21)18-15(22)26-16(2,3)4;1-15(2,3)27-14(22)18-9(12(20)21)7-25-11-6-8(26-13(16)17)4-5-10(11)19(23)24;1-14(2,3)24-13(20)16-9(12(18)19)7-23-10-6-4-5-8(15)11(10)17(21)22;1-14(2,3)25-13(21)17-9(12(19)20)6-24-10-5-7(15)4-8(16)11(10)18(22)23/h6-8,10,12H,4-5,9H2,1-3H3,(H,18,22)(H,20,21);6-7,11H,8H2,1-4H3,(H,18,22)(H,20,21);4-6,9,13H,7H2,1-3H3,(H,18,22)(H,20,21);4-6,9H,7H2,1-3H3,(H,16,20)(H,18,19);4-5,9H,6H2,1-3H3,(H,17,21)(H,19,20)/t12-;11-;3*9-/m00000/s1.
What are the key properties of (2S)-3-(3-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(5-cyclopropyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-[5-(difluoromethoxy)-2-nitrophenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(4-isocyano-5-methyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(3-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(5-cyclopropyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-[5-(difluoromethoxy)-2-nitrophenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(4-isocyano-5-methyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 1847.06 g/mol, XLogP of 13.03, 33 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(5-cyclopropyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-[5-(difluoromethoxy)-2-nitrophenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(4-isocyano-5-methyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 159797600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).