4-[(2-butylsulfanylacetyl)amino]-3-nitrobenzoic acid

C13H16N2O5S — CID 60846121

IUPAC4-[(2-butylsulfanylacetyl)amino]-3-nitrobenzoic acid
SMILESCCCCSCC(=O)Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5S/c1-2-3-6-21-8-12(16)14-10-5-4-9(13(17)18)7-11(10)15(19)20/h4-5,7H,2-3,6,8H2,1H3,(H,14,16)(H,17,18)
InChIKeyUMLJHCMSVGJRGT-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.76
Rot. Bonds8

About 4-[(2-butylsulfanylacetyl)amino]-3-nitrobenzoic acid

4-[(2-butylsulfanylacetyl)amino]-3-nitrobenzoic acid (PubChem CID 60846121) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 4-[(2-butylsulfanylacetyl)amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[(2-butylsulfanylacetyl)amino]-3-nitrobenzoic acid
PubChem CID60846121
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name4-[(2-butylsulfanylacetyl)amino]-3-nitrobenzoic acid
SMILESCCCCSCC(=O)Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5S/c1-2-3-6-21-8-12(16)14-10-5-4-9(13(17)18)7-11(10)15(19)20/h4-5,7H,2-3,6,8H2,1H3,(H,14,16)(H,17,18)
InChIKeyUMLJHCMSVGJRGT-UHFFFAOYSA-N
XLogP2.76
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

4-[(2-butylsulfanylacetyl)amino]-3-methylbenzoic acid
CID 43350956
4-(4-hydroxybutanoylamino)-3-nitrobenzoic acid
CID 110480298
3-nitro-4-pentylsulfanylbenzoic acid
CID 70306198
2-(2-aminoethylsulfanyl)-N-(4-methyl-2-nitrophenyl)acetamide
CID 84551895
4-(3-methylbut-2-enoylamino)-3-nitrobenzoic acid
CID 60846117
2-[(2-butylsulfanylacetyl)amino]-5-iodobenzoic acid
CID 63405535
3-nitro-4-pentylbenzoic acid
CID 70306199
2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 115569447
methyl 3-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785649
3-nitro-4-(pyridine-4-carbonylamino)benzoic acid
CID 60846267
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid
CID 83015837

Frequently Asked Questions

What is the IUPAC name of 4-[(2-butylsulfanylacetyl)amino]-3-nitrobenzoic acid?
The IUPAC name of 4-[(2-butylsulfanylacetyl)amino]-3-nitrobenzoic acid (CID 60846121) is 4-[(2-butylsulfanylacetyl)amino]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[(2-butylsulfanylacetyl)amino]-3-nitrobenzoic acid?
The canonical SMILES for 4-[(2-butylsulfanylacetyl)amino]-3-nitrobenzoic acid is CCCCSCC(=O)Nc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-butylsulfanylacetyl)amino]-3-nitrobenzoic acid?
The InChIKey is UMLJHCMSVGJRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-2-3-6-21-8-12(16)14-10-5-4-9(13(17)18)7-11(10)15(19)20/h4-5,7H,2-3,6,8H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 4-[(2-butylsulfanylacetyl)amino]-3-nitrobenzoic acid?
4-[(2-butylsulfanylacetyl)amino]-3-nitrobenzoic acid has a molecular weight of 312.35 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-butylsulfanylacetyl)amino]-3-nitrobenzoic acid is sourced from PubChem (CID 60846121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).