(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-methylpentanoic acid

C14H18ClNO3 — CID 62504934

IUPAC(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)Cc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C14H18ClNO3/c1-3-9(2)13(14(18)19)16-12(17)8-10-5-4-6-11(15)7-10/h4-7,9,13H,3,8H2,1-2H3,(H,16,17)(H,18,19)/t9?,13-/m0/s1
InChIKeyKUVOZKITASQKBH-NCWAPJAISA-N
MW283.75 g/mol
LogP2.50
Rot. Bonds6

About (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-methylpentanoic acid

(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-methylpentanoic acid (PubChem CID 62504934) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-methylpentanoic acid
PubChem CID62504934
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)Cc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C14H18ClNO3/c1-3-9(2)13(14(18)19)16-12(17)8-10-5-4-6-11(15)7-10/h4-7,9,13H,3,8H2,1-2H3,(H,16,17)(H,18,19)/t9?,13-/m0/s1
InChIKeyKUVOZKITASQKBH-NCWAPJAISA-N
XLogP2.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3R)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-hydroxybutanoic acid
CID 94460369
(2S,3S)-3-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoic acid
CID 55067991
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanoic acid
CID 61172231
methyl 3-[[2-(3-chlorophenyl)acetyl]amino]pentanoate
CID 112533158
(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid
CID 94460375
2-[3-(2,4-dichlorophenyl)propanoylamino]-3-methylpentanoic acid
CID 43356411
2-[[2-(3-chlorophenyl)acetyl]amino]-4-methoxybutanoic acid
CID 62503567
2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-3-methylpentanamide
CID 3957835
N-[(4S)-4-methyl-2-oxohexan-3-yl]-2-phenylacetamide
CID 142272492
(2S)-2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-methylpentanoic acid
CID 61172923
N-[(2S)-1-aminopropan-2-yl]-2-(3-chlorophenyl)acetamide;hydrochloride
CID 120505616
2-(3-chlorophenyl)-N-[(3R)-1,1,1-trifluoropentan-3-yl]acetamide
CID 99783550

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-methylpentanoic acid (CID 62504934) is (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)Cc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-methylpentanoic acid?
The InChIKey is KUVOZKITASQKBH-NCWAPJAISA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-3-9(2)13(14(18)19)16-12(17)8-10-5-4-6-11(15)7-10/h4-7,9,13H,3,8H2,1-2H3,(H,16,17)(H,18,19)/t9?,13-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-methylpentanoic acid?
(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-methylpentanoic acid has a molecular weight of 283.75 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 62504934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).