2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoic acid

C15H18N2O3 — CID 119211907

IUPAC2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1cccc(CC#N)c1)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-3-10(2)13(15(19)20)17-14(18)12-6-4-5-11(9-12)7-8-16/h4-6,9-10,13H,3,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyHIMCUADRZNBZJI-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.98
Rot. Bonds6

About 2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoic acid

2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoic acid (PubChem CID 119211907) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoic acid
PubChem CID119211907
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1cccc(CC#N)c1)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-3-10(2)13(15(19)20)17-14(18)12-6-4-5-11(9-12)7-8-16/h4-6,9-10,13H,3,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyHIMCUADRZNBZJI-UHFFFAOYSA-N
XLogP1.98
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S,3S)-2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoate
CID 75390049
(2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid
CID 61172026
2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 16774745
2-[(3-carbamoylbenzoyl)amino]-3-methylpentanoic acid
CID 60858023
(2S,3S)-3-methyl-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]pentanoic acid
CID 92929044
(2S)-3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 61173413
3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 16774130
3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 43079375
(2S,3S)-2-[[3-(2-methoxy-2-oxoethoxy)benzoyl]amino]-3-methylpentanoic acid
CID 119194080
3-[[3-(cyanomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 119135701
3-(cyanomethyl)-N-methylbenzamide
CID 69441046
3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]pentanoic acid
CID 119212163

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoic acid (CID 119211907) is 2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)c1cccc(CC#N)c1)C(=O)O.
What is the InChIKey of 2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoic acid?
The InChIKey is HIMCUADRZNBZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-10(2)13(15(19)20)17-14(18)12-6-4-5-11(9-12)7-8-16/h4-6,9-10,13H,3,7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoic acid?
2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 119211907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).