(2S)-3-(5-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H17ClN2O7 — CID 67076714

IUPAC(2S)-3-(5-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](COc1cc(Cl)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H17ClN2O7/c1-14(2,3)24-13(20)16-9(12(18)19)7-23-11-6-8(15)4-5-10(11)17(21)22/h4-6,9H,7H2,1-3H3,(H,16,20)(H,18,19)/t9-/m0/s1
InChIKeyZMEKOYQGGDGSAW-VIFPVBQESA-N
MW360.75 g/mol
LogP2.60
Rot. Bonds6

About (2S)-3-(5-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-(5-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 67076714) has the molecular formula C14H17ClN2O7 and a molecular weight of 360.75 g/mol. Its IUPAC name is (2S)-3-(5-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(5-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID67076714
Molecular FormulaC14H17ClN2O7
Molecular Weight360.75 g/mol
Exact Mass360.07
IUPAC Name(2S)-3-(5-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](COc1cc(Cl)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H17ClN2O7/c1-14(2,3)24-13(20)16-9(12(18)19)7-23-11-6-8(15)4-5-10(11)17(21)22/h4-6,9H,7H2,1-3H3,(H,16,20)(H,18,19)/t9-/m0/s1
InChIKeyZMEKOYQGGDGSAW-VIFPVBQESA-N
XLogP2.60
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 118564277
(2S)-3-(3,5-difluoro-4-methyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 90344842
3-(2-chlorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 118862711
3-(2-bromo-6-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 77267687
3-(5-chloro-2-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid
CID 62305023
3-(1-methyl-4-nitropyrazol-5-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 175026389
(2S)-3-(5-fluoro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68781159
3-[(2,4-dichlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22557135
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitroquinolin-6-yl)oxypropanoic acid
CID 162467591
(2S)-3-(5-formyl-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 87571962
(2S)-3-[(4-chlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018794
(2S)-3-(2,5-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 50999103

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(5-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 67076714) is (2S)-3-(5-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(5-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(5-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](COc1cc(Cl)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-3-(5-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is ZMEKOYQGGDGSAW-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17ClN2O7/c1-14(2,3)24-13(20)16-9(12(18)19)7-23-11-6-8(15)4-5-10(11)17(21)22/h4-6,9H,7H2,1-3H3,(H,16,20)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-3-(5-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(5-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 360.75 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 67076714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).