(2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid

C14H17ClN2O5 — CID 119361773

IUPAC(2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)Cc1ccc([N+](=O)[O-])cc1Cl)C(=O)O
InChIInChI=1S/C14H17ClN2O5/c1-8(2)5-12(14(19)20)16-13(18)6-9-3-4-10(17(21)22)7-11(9)15/h3-4,7-8,12H,5-6H2,1-2H3,(H,16,18)(H,19,20)/t12-/m0/s1
InChIKeyGIYLTQXJPUEOJM-LBPRGKRZSA-N
MW328.75 g/mol
LogP2.41
Rot. Bonds7

About (2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid (PubChem CID 119361773) has the molecular formula C14H17ClN2O5 and a molecular weight of 328.75 g/mol. Its IUPAC name is (2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
PubChem CID119361773
Molecular FormulaC14H17ClN2O5
Molecular Weight328.75 g/mol
Exact Mass328.08
IUPAC Name(2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)Cc1ccc([N+](=O)[O-])cc1Cl)C(=O)O
InChIInChI=1S/C14H17ClN2O5/c1-8(2)5-12(14(19)20)16-13(18)6-9-3-4-10(17(21)22)7-11(9)15/h3-4,7-8,12H,5-6H2,1-2H3,(H,16,18)(H,19,20)/t12-/m0/s1
InChIKeyGIYLTQXJPUEOJM-LBPRGKRZSA-N
XLogP2.41
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 52.41
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

2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-3-cyclopropylpropanoic acid
CID 120535892
2-(2-chloro-4-nitroanilino)-4-methylpentanoic acid
CID 55133626
(2S)-2-[[2-(2-chloro-4-fluorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119361641
(2S)-2-[(2-chloro-4-nitrophenyl)methylamino]propanoic acid
CID 83194102
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228
2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid
CID 122044068
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 61137775
4-methyl-2-[(3-nitrophenyl)carbamoylamino]pentanoic acid
CID 43096922
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-chloro-4-nitrophenyl)acetamide
CID 119607204
(2S)-2-[[2-(2-amino-4-chlorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 142782866
(2S)-2-(2-chloro-4-nitroanilino)-4-methylpentanamide
CID 102502036

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid (CID 119361773) is (2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)Cc1ccc([N+](=O)[O-])cc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid?
The InChIKey is GIYLTQXJPUEOJM-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17ClN2O5/c1-8(2)5-12(14(19)20)16-13(18)6-9-3-4-10(17(21)22)7-11(9)15/h3-4,7-8,12H,5-6H2,1-2H3,(H,16,18)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid has a molecular weight of 328.75 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119361773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).