(2S)-2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-3-methylbutanoic acid

C14H18N2O5 — CID 122111192

IUPAC(2S)-2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-3-methylbutanoic acid
SMILESCc1cc(C)c([N+](=O)[O-])cc1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C14H18N2O5/c1-7(2)12(14(18)19)15-13(17)10-6-11(16(20)21)9(4)5-8(10)3/h5-7,12H,1-4H3,(H,15,17)(H,18,19)/t12-/m0/s1
InChIKeyYGOZWRMXJRVKAC-LBPRGKRZSA-N
MW294.31 g/mol
LogP2.05
Rot. Bonds5

About (2S)-2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-3-methylbutanoic acid

(2S)-2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-3-methylbutanoic acid (PubChem CID 122111192) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2S)-2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-3-methylbutanoic acid
PubChem CID122111192
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(2S)-2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-3-methylbutanoic acid
SMILESCc1cc(C)c([N+](=O)[O-])cc1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C14H18N2O5/c1-7(2)12(14(18)19)15-13(17)10-6-11(16(20)21)9(4)5-8(10)3/h5-7,12H,1-4H3,(H,15,17)(H,18,19)/t12-/m0/s1
InChIKeyYGOZWRMXJRVKAC-LBPRGKRZSA-N
XLogP2.05
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(2S)-2-[(2-bromo-5-fluoro-3-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 119360700
2-[(4-bromo-3-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 43091887
2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methylbutanoic acid
CID 122107399
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methoxypropanoic acid
CID 122108829
3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 3588676
(2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3-methylbutanoic acid
CID 61136401
methyl (2S)-3-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]butanoate
CID 27895848
2-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 120513273
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid
CID 122109441
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 122107985
3-methyl-2-[(5-methyl-2-nitrobenzoyl)amino]pentanoic acid
CID 65461208
3-methyl-2-[(4-methyl-1H-pyrrole-3-carbonyl)amino]butanoic acid
CID 119170260

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-3-methylbutanoic acid (CID 122111192) is (2S)-2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-3-methylbutanoic acid is Cc1cc(C)c([N+](=O)[O-])cc1C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is YGOZWRMXJRVKAC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-7(2)12(14(18)19)15-13(17)10-6-11(16(20)21)9(4)5-8(10)3/h5-7,12H,1-4H3,(H,15,17)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-3-methylbutanoic acid?
(2S)-2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 122111192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).