2-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid

C15H19N3O6S — CID 119212178

IUPAC2-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C15H19N3O6S/c1-3-8(2)13(15(21)22)17-12(19)7-25-11-5-4-9(14(16)20)6-10(11)18(23)24/h4-6,8,13H,3,7H2,1-2H3,(H2,16,20)(H,17,19)(H,21,22)
InChIKeyITWFMCAVOXSCBF-UHFFFAOYSA-N
MW369.40 g/mol
LogP1.40
Rot. Bonds9

About 2-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid

2-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid (PubChem CID 119212178) has the molecular formula C15H19N3O6S and a molecular weight of 369.40 g/mol. Its IUPAC name is 2-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid
PubChem CID119212178
Molecular FormulaC15H19N3O6S
Molecular Weight369.40 g/mol
Exact Mass369.10
IUPAC Name2-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C15H19N3O6S/c1-3-8(2)13(15(21)22)17-12(19)7-25-11-5-4-9(14(16)20)6-10(11)18(23)24/h4-6,8,13H,3,7H2,1-2H3,(H2,16,20)(H,17,19)(H,21,22)
InChIKeyITWFMCAVOXSCBF-UHFFFAOYSA-N
XLogP1.40
TPSA152.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 51.40
H-Bond Donors ≤ 53
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

4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
4-[2-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 119605659
4-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 119504819
4-[2-[1-(2,4-difluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 51150331
4-[2-[(1-hydroxy-2-methylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 75392240
4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 4844598
3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide
CID 43025503
4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119382164
4-[2-[3-(methoxymethyl)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55592079
4-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26456976
4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26102983
3-nitro-4-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanylbenzamide
CID 42996357

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid (CID 119212178) is 2-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid?
The InChIKey is ITWFMCAVOXSCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O6S/c1-3-8(2)13(15(21)22)17-12(19)7-25-11-5-4-9(14(16)20)6-10(11)18(23)24/h4-6,8,13H,3,7H2,1-2H3,(H2,16,20)(H,17,19)(H,21,22).
What are the key properties of 2-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid?
2-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid has a molecular weight of 369.40 g/mol, XLogP of 1.40, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 119212178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).