(2S)-2-[(3,5-dichlorobenzoyl)amino]-4,4-dimethylpentanoic acid

C14H17Cl2NO3 — CID 162658955

IUPAC(2S)-2-[(3,5-dichlorobenzoyl)amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C14H17Cl2NO3/c1-14(2,3)7-11(13(19)20)17-12(18)8-4-9(15)6-10(16)5-8/h4-6,11H,7H2,1-3H3,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyPOMLKNXINLKWDX-NSHDSACASA-N
MW318.20 g/mol
LogP3.61
Rot. Bonds4

About (2S)-2-[(3,5-dichlorobenzoyl)amino]-4,4-dimethylpentanoic acid

(2S)-2-[(3,5-dichlorobenzoyl)amino]-4,4-dimethylpentanoic acid (PubChem CID 162658955) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is (2S)-2-[(3,5-dichlorobenzoyl)amino]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-dichlorobenzoyl)amino]-4,4-dimethylpentanoic acid
PubChem CID162658955
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name(2S)-2-[(3,5-dichlorobenzoyl)amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C14H17Cl2NO3/c1-14(2,3)7-11(13(19)20)17-12(18)8-4-9(15)6-10(16)5-8/h4-6,11H,7H2,1-3H3,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyPOMLKNXINLKWDX-NSHDSACASA-N
XLogP3.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dichlorobenzoyl)amino]-4,4-dimethylpentanoic acid?
The IUPAC name of (2S)-2-[(3,5-dichlorobenzoyl)amino]-4,4-dimethylpentanoic acid (CID 162658955) is (2S)-2-[(3,5-dichlorobenzoyl)amino]-4,4-dimethylpentanoic acid.
What is the SMILES notation for (2S)-2-[(3,5-dichlorobenzoyl)amino]-4,4-dimethylpentanoic acid?
The canonical SMILES for (2S)-2-[(3,5-dichlorobenzoyl)amino]-4,4-dimethylpentanoic acid is CC(C)(C)C[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3,5-dichlorobenzoyl)amino]-4,4-dimethylpentanoic acid?
The InChIKey is POMLKNXINLKWDX-NSHDSACASA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-14(2,3)7-11(13(19)20)17-12(18)8-4-9(15)6-10(16)5-8/h4-6,11H,7H2,1-3H3,(H,17,18)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dichlorobenzoyl)amino]-4,4-dimethylpentanoic acid?
(2S)-2-[(3,5-dichlorobenzoyl)amino]-4,4-dimethylpentanoic acid has a molecular weight of 318.20 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dichlorobenzoyl)amino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 162658955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).