(3S)-3-[(4-cyanobenzoyl)amino]-2,2-dimethylheptanoic acid

C17H22N2O3 — CID 129385584

IUPAC(3S)-3-[(4-cyanobenzoyl)amino]-2,2-dimethylheptanoic acid
SMILESCCCC[C@H](NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C17H22N2O3/c1-4-5-6-14(17(2,3)16(21)22)19-15(20)13-9-7-12(11-18)8-10-13/h7-10,14H,4-6H2,1-3H3,(H,19,20)(H,21,22)/t14-/m0/s1
InChIKeyWMLFQRVKIRNVHZ-AWEZNQCLSA-N
MW302.37 g/mol
LogP2.96
Rot. Bonds7

About (3S)-3-[(4-cyanobenzoyl)amino]-2,2-dimethylheptanoic acid

(3S)-3-[(4-cyanobenzoyl)amino]-2,2-dimethylheptanoic acid (PubChem CID 129385584) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (3S)-3-[(4-cyanobenzoyl)amino]-2,2-dimethylheptanoic acid.

Molecular Properties

Compound Name(3S)-3-[(4-cyanobenzoyl)amino]-2,2-dimethylheptanoic acid
PubChem CID129385584
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(3S)-3-[(4-cyanobenzoyl)amino]-2,2-dimethylheptanoic acid
SMILESCCCC[C@H](NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C17H22N2O3/c1-4-5-6-14(17(2,3)16(21)22)19-15(20)13-9-7-12(11-18)8-10-13/h7-10,14H,4-6H2,1-3H3,(H,19,20)(H,21,22)/t14-/m0/s1
InChIKeyWMLFQRVKIRNVHZ-AWEZNQCLSA-N
XLogP2.96
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-cyanobenzoyl)amino]-2,2-dimethylheptanoic acid?
The IUPAC name of (3S)-3-[(4-cyanobenzoyl)amino]-2,2-dimethylheptanoic acid (CID 129385584) is (3S)-3-[(4-cyanobenzoyl)amino]-2,2-dimethylheptanoic acid.
What is the SMILES notation for (3S)-3-[(4-cyanobenzoyl)amino]-2,2-dimethylheptanoic acid?
The canonical SMILES for (3S)-3-[(4-cyanobenzoyl)amino]-2,2-dimethylheptanoic acid is CCCC[C@H](NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)O.
What is the InChIKey of (3S)-3-[(4-cyanobenzoyl)amino]-2,2-dimethylheptanoic acid?
The InChIKey is WMLFQRVKIRNVHZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-4-5-6-14(17(2,3)16(21)22)19-15(20)13-9-7-12(11-18)8-10-13/h7-10,14H,4-6H2,1-3H3,(H,19,20)(H,21,22)/t14-/m0/s1.
What are the key properties of (3S)-3-[(4-cyanobenzoyl)amino]-2,2-dimethylheptanoic acid?
(3S)-3-[(4-cyanobenzoyl)amino]-2,2-dimethylheptanoic acid has a molecular weight of 302.37 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-cyanobenzoyl)amino]-2,2-dimethylheptanoic acid is sourced from PubChem (CID 129385584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).