4-[(4-nitrophenyl)methoxycarbonylamino]sulfanylbutanoic acid

C12H14N2O6S — CID 88605496

IUPAC4-[(4-nitrophenyl)methoxycarbonylamino]sulfanylbutanoic acid
SMILESO=C(O)CCCSNC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O6S/c15-11(16)2-1-7-21-13-12(17)20-8-9-3-5-10(6-4-9)14(18)19/h3-6H,1-2,7-8H2,(H,13,17)(H,15,16)
InChIKeyZGMSUOMCJDSUKE-UHFFFAOYSA-N
MW314.32 g/mol
LogP2.33
Rot. Bonds8

About 4-[(4-nitrophenyl)methoxycarbonylamino]sulfanylbutanoic acid

4-[(4-nitrophenyl)methoxycarbonylamino]sulfanylbutanoic acid (PubChem CID 88605496) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is 4-[(4-nitrophenyl)methoxycarbonylamino]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[(4-nitrophenyl)methoxycarbonylamino]sulfanylbutanoic acid
PubChem CID88605496
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name4-[(4-nitrophenyl)methoxycarbonylamino]sulfanylbutanoic acid
SMILESO=C(O)CCCSNC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O6S/c15-11(16)2-1-7-21-13-12(17)20-8-9-3-5-10(6-4-9)14(18)19/h3-6H,1-2,7-8H2,(H,13,17)(H,15,16)
InChIKeyZGMSUOMCJDSUKE-UHFFFAOYSA-N
XLogP2.33
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-nitrophenyl)methoxycarbonylamino]sulfanylpropanoic acid
CID 88697165
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
4-(4-nitrophenyl)sulfanylbutanoic acid
CID 20986688
6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 23105134
(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate
CID 3017625
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
2-[[5-[(4-nitrophenyl)methoxy]-5-oxopentanoyl]amino]acetic acid
CID 56927947
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
(4-nitrophenyl)methyl N-[4-(chlorodisulfanyl)phenyl]carbamate
CID 21150662
(4-nitrophenyl)methyl N-(3-fluorophenyl)carbamate
CID 134125017
benzyl N-(4-nitroanilino)carbamate
CID 101274161

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrophenyl)methoxycarbonylamino]sulfanylbutanoic acid?
The IUPAC name of 4-[(4-nitrophenyl)methoxycarbonylamino]sulfanylbutanoic acid (CID 88605496) is 4-[(4-nitrophenyl)methoxycarbonylamino]sulfanylbutanoic acid.
What is the SMILES notation for 4-[(4-nitrophenyl)methoxycarbonylamino]sulfanylbutanoic acid?
The canonical SMILES for 4-[(4-nitrophenyl)methoxycarbonylamino]sulfanylbutanoic acid is O=C(O)CCCSNC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[(4-nitrophenyl)methoxycarbonylamino]sulfanylbutanoic acid?
The InChIKey is ZGMSUOMCJDSUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S/c15-11(16)2-1-7-21-13-12(17)20-8-9-3-5-10(6-4-9)14(18)19/h3-6H,1-2,7-8H2,(H,13,17)(H,15,16).
What are the key properties of 4-[(4-nitrophenyl)methoxycarbonylamino]sulfanylbutanoic acid?
4-[(4-nitrophenyl)methoxycarbonylamino]sulfanylbutanoic acid has a molecular weight of 314.32 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenyl)methoxycarbonylamino]sulfanylbutanoic acid is sourced from PubChem (CID 88605496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).