(2R)-3-(2-amino-5-fluoro-4-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H18FN3O6S — CID 164874384

IUPAC(2R)-3-(2-amino-5-fluoro-4-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CSc1cc(F)c([N+](=O)[O-])cc1N)C(=O)O
InChIInChI=1S/C14H18FN3O6S/c1-14(2,3)24-13(21)17-9(12(19)20)6-25-11-4-7(15)10(18(22)23)5-8(11)16/h4-5,9H,6,16H2,1-3H3,(H,17,21)(H,19,20)/t9-/m0/s1
InChIKeyCNQYSWHMBFAVCC-VIFPVBQESA-N
MW375.38 g/mol
LogP2.39
Rot. Bonds6

About (2R)-3-(2-amino-5-fluoro-4-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2R)-3-(2-amino-5-fluoro-4-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 164874384) has the molecular formula C14H18FN3O6S and a molecular weight of 375.38 g/mol. Its IUPAC name is (2R)-3-(2-amino-5-fluoro-4-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(2-amino-5-fluoro-4-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID164874384
Molecular FormulaC14H18FN3O6S
Molecular Weight375.38 g/mol
Exact Mass375.09
IUPAC Name(2R)-3-(2-amino-5-fluoro-4-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CSc1cc(F)c([N+](=O)[O-])cc1N)C(=O)O
InChIInChI=1S/C14H18FN3O6S/c1-14(2,3)24-13(21)17-9(12(19)20)6-25-11-4-7(15)10(18(22)23)5-8(11)16/h4-5,9H,6,16H2,1-3H3,(H,17,21)(H,19,20)/t9-/m0/s1
InChIKeyCNQYSWHMBFAVCC-VIFPVBQESA-N
XLogP2.39
TPSA144.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(2-amino-5-fluoro-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 135133641
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 10947853
3-(2,5-difluoro-4-nitroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68903254
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-nitro-1-benzofuran-6-yl)sulfanyl]propanoic acid
CID 166124324
3-(5-bromo-4-methoxycarbonyl-2-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174204038
3-(2-amino-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 175163390
(2S)-3-(5-fluoro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68781159
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitro-2-phenylmethoxyphenyl)sulfanylpropanoic acid
CID 167996371
prop-2-enyl 4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-3-nitrobenzoate
CID 58604713
3-[(3,5-difluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 105403730
tert-butyl N-[3-(3-fluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832555
3-(3,4-dibromo-2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881320

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2-amino-5-fluoro-4-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2R)-3-(2-amino-5-fluoro-4-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 164874384) is (2R)-3-(2-amino-5-fluoro-4-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(2-amino-5-fluoro-4-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2R)-3-(2-amino-5-fluoro-4-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](CSc1cc(F)c([N+](=O)[O-])cc1N)C(=O)O.
What is the InChIKey of (2R)-3-(2-amino-5-fluoro-4-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is CNQYSWHMBFAVCC-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18FN3O6S/c1-14(2,3)24-13(21)17-9(12(19)20)6-25-11-4-7(15)10(18(22)23)5-8(11)16/h4-5,9H,6,16H2,1-3H3,(H,17,21)(H,19,20)/t9-/m0/s1.
What are the key properties of (2R)-3-(2-amino-5-fluoro-4-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2R)-3-(2-amino-5-fluoro-4-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 375.38 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2-amino-5-fluoro-4-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 164874384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).