(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid

C15H18ClN3O6 — CID 119238125

IUPAC(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
SMILESCC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C15H18ClN3O6/c1-7(2)12(14(21)17-8(3)15(22)23)18-13(20)10-5-4-9(19(24)25)6-11(10)16/h4-8,12H,1-3H3,(H,17,21)(H,18,20)(H,22,23)/t8-,12?/m0/s1
InChIKeyOECSVXDVXRCONK-KBPLZSHQSA-N
MW371.78 g/mol
LogP1.59
Rot. Bonds7

About (2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid

(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid (PubChem CID 119238125) has the molecular formula C15H18ClN3O6 and a molecular weight of 371.78 g/mol. Its IUPAC name is (2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
PubChem CID119238125
Molecular FormulaC15H18ClN3O6
Molecular Weight371.78 g/mol
Exact Mass371.09
IUPAC Name(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
SMILESCC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C15H18ClN3O6/c1-7(2)12(14(21)17-8(3)15(22)23)18-13(20)10-5-4-9(19(24)25)6-11(10)16/h4-8,12H,1-3H3,(H,17,21)(H,18,20)(H,22,23)/t8-,12?/m0/s1
InChIKeyOECSVXDVXRCONK-KBPLZSHQSA-N
XLogP1.59
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid
CID 43238714
2-chloro-N-[(2S)-1-[1-(3-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55943592
N-[1-(3-aminopropylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119407661
N-[1-(3-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119498130
2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide;hydrochloride
CID 119507952
3-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-2,2-dimethylpropanoic acid
CID 119249634
2-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 51937947
2-chloro-N-[1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112790959
N-[1-[1-(4-bromophenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide
CID 55778451
2-chloro-N-[3-methyl-1-(1-naphthalen-2-ylethylamino)-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112762265
2-chloro-N-[1-(2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 78777753
2-chloro-N-[3-methyl-1-(1-naphthalen-1-ylethylamino)-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112765745

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid (CID 119238125) is (2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid is CC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid?
The InChIKey is OECSVXDVXRCONK-KBPLZSHQSA-N. The full InChI is InChI=1S/C15H18ClN3O6/c1-7(2)12(14(21)17-8(3)15(22)23)18-13(20)10-5-4-9(19(24)25)6-11(10)16/h4-8,12H,1-3H3,(H,17,21)(H,18,20)(H,22,23)/t8-,12?/m0/s1.
What are the key properties of (2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid?
(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid has a molecular weight of 371.78 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 119238125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).