(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanoic acid

C14H17Cl2NO3 — CID 61172231

IUPAC(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C14H17Cl2NO3/c1-3-8(2)13(14(19)20)17-12(18)7-9-4-5-10(15)11(16)6-9/h4-6,8,13H,3,7H2,1-2H3,(H,17,18)(H,19,20)/t8?,13-/m0/s1
InChIKeyUVRGVXQCCBDQGK-RLROJCQXSA-N
MW318.20 g/mol
LogP3.15
Rot. Bonds6

About (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanoic acid

(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanoic acid (PubChem CID 61172231) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanoic acid
PubChem CID61172231
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C14H17Cl2NO3/c1-3-8(2)13(14(19)20)17-12(18)7-9-4-5-10(15)11(16)6-9/h4-6,8,13H,3,7H2,1-2H3,(H,17,18)(H,19,20)/t8?,13-/m0/s1
InChIKeyUVRGVXQCCBDQGK-RLROJCQXSA-N
XLogP3.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanamide
CID 78773290
(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-methylpentanoic acid
CID 62504934
N-[(2R)-butan-2-yl]-2-(3,4-dichlorophenyl)acetamide
CID 94336012
methyl (2S,3S)-2-[[2-[2-(3,4-dichlorophenyl)acetyl]oxyacetyl]amino]-3-methylpentanoate
CID 9203213
(2S,3S)-3-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoic acid
CID 55067991
(2S)-2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-methylpentanoic acid
CID 61172923
(2R)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]pentanoic acid
CID 107562883
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307074
2-[[2-[4-(difluoromethoxy)phenyl]acetyl]amino]-3-methylpentanoic acid
CID 119211861
2-[3-(2,4-dichlorophenyl)propanoylamino]-3-methylpentanoic acid
CID 43356411
2-(3,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 17329640
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2-(3,4-dichlorophenyl)acetamide
CID 77039237

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanoic acid (CID 61172231) is (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanoic acid?
The InChIKey is UVRGVXQCCBDQGK-RLROJCQXSA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-3-8(2)13(14(19)20)17-12(18)7-9-4-5-10(15)11(16)6-9/h4-6,8,13H,3,7H2,1-2H3,(H,17,18)(H,19,20)/t8?,13-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanoic acid?
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanoic acid has a molecular weight of 318.20 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 61172231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).