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

C14H19ClN2O3 — CID 142782866

IUPAC(2S)-2-[[2-(2-amino-4-chlorophenyl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)Cc1ccc(Cl)cc1N)C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-8(2)5-12(14(19)20)17-13(18)6-9-3-4-10(15)7-11(9)16/h3-4,7-8,12H,5-6,16H2,1-2H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyKREMENBMMBPADD-LBPRGKRZSA-N
MW298.77 g/mol
LogP2.08
Rot. Bonds6

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

(2S)-2-[[2-(2-amino-4-chlorophenyl)acetyl]amino]-4-methylpentanoic acid (PubChem CID 142782866) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is (2S)-2-[[2-(2-amino-4-chlorophenyl)acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-amino-4-chlorophenyl)acetyl]amino]-4-methylpentanoic acid
PubChem CID142782866
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name(2S)-2-[[2-(2-amino-4-chlorophenyl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)Cc1ccc(Cl)cc1N)C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-8(2)5-12(14(19)20)17-13(18)6-9-3-4-10(15)7-11(9)16/h3-4,7-8,12H,5-6,16H2,1-2H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyKREMENBMMBPADD-LBPRGKRZSA-N
XLogP2.08
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoic acid
CID 78975845
(2S)-2-[[2-(2-chloro-4-fluorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119361641
(2S)-2-[(4-chloro-2-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 120510824
methyl (2S)-2-[[2-(4-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoate
CID 57259362
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 30115441
(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 120510811
2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
CID 43238522
(2R)-2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoic acid
CID 120511304
(2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119361773
2-[(4-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 43185164
(2R)-2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoic acid
CID 107273040
2-[(5-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 43185166

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-amino-4-chlorophenyl)acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-(2-amino-4-chlorophenyl)acetyl]amino]-4-methylpentanoic acid (CID 142782866) is (2S)-2-[[2-(2-amino-4-chlorophenyl)acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-amino-4-chlorophenyl)acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-amino-4-chlorophenyl)acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)Cc1ccc(Cl)cc1N)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-amino-4-chlorophenyl)acetyl]amino]-4-methylpentanoic acid?
The InChIKey is KREMENBMMBPADD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-8(2)5-12(14(19)20)17-13(18)6-9-3-4-10(15)7-11(9)16/h3-4,7-8,12H,5-6,16H2,1-2H3,(H,17,18)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-amino-4-chlorophenyl)acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-(2-amino-4-chlorophenyl)acetyl]amino]-4-methylpentanoic acid has a molecular weight of 298.77 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-amino-4-chlorophenyl)acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 142782866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).