3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-chlorobenzamide

C13H18ClN3O2 — CID 61174061

IUPAC3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-chlorobenzamide
SMILESCCC(C)[C@H](N)C(=O)Nc1cc(C(N)=O)ccc1Cl
InChIInChI=1S/C13H18ClN3O2/c1-3-7(2)11(15)13(19)17-10-6-8(12(16)18)4-5-9(10)14/h4-7,11H,3,15H2,1-2H3,(H2,16,18)(H,17,19)/t7?,11-/m0/s1
InChIKeyPEJXDPBQWJKOHZ-QRIDDKLISA-N
MW283.76 g/mol
LogP1.75
Rot. Bonds5

About 3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-chlorobenzamide

3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-chlorobenzamide (PubChem CID 61174061) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-chlorobenzamide.

Molecular Properties

Compound Name3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-chlorobenzamide
PubChem CID61174061
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-chlorobenzamide
SMILESCCC(C)[C@H](N)C(=O)Nc1cc(C(N)=O)ccc1Cl
InChIInChI=1S/C13H18ClN3O2/c1-3-7(2)11(15)13(19)17-10-6-8(12(16)18)4-5-9(10)14/h4-7,11H,3,15H2,1-2H3,(H2,16,18)(H,17,19)/t7?,11-/m0/s1
InChIKeyPEJXDPBQWJKOHZ-QRIDDKLISA-N
XLogP1.75
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbenzamide
CID 61178927
4-[(2-amino-3-methylpentanoyl)amino]benzamide
CID 24711827
3-[[2-(aminomethyl)-3-methylbutanoyl]amino]-4-chlorobenzamide
CID 65225825
2-amino-N-(5-carbamoyl-2-chlorophenyl)butanediamide
CID 60847978
3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-chlorobenzamide
CID 61154980
(2S,3S)-2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide
CID 61180794
ethyl 4-chloro-3-[[3-(2-chloro-5-ethoxycarbonylanilino)-2-methyl-3-oxopropanoyl]amino]benzoate
CID 20719550
(2S,3S)-2-amino-N-(3,5-dichlorophenyl)-3-methylpentanamide
CID 42314535
3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid
CID 63744628
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid
CID 63742251
methyl 3-[(2-amino-3-methylpentanoyl)amino]-4-fluorobenzoate
CID 43703145
3-[(2-amino-3-methylpentanoyl)amino]-N,4-dimethylbenzamide
CID 43711952

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-chlorobenzamide?
The IUPAC name of 3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-chlorobenzamide (CID 61174061) is 3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-chlorobenzamide.
What is the SMILES notation for 3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-chlorobenzamide?
The canonical SMILES for 3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-chlorobenzamide is CCC(C)[C@H](N)C(=O)Nc1cc(C(N)=O)ccc1Cl.
What is the InChIKey of 3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-chlorobenzamide?
The InChIKey is PEJXDPBQWJKOHZ-QRIDDKLISA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-3-7(2)11(15)13(19)17-10-6-8(12(16)18)4-5-9(10)14/h4-7,11H,3,15H2,1-2H3,(H2,16,18)(H,17,19)/t7?,11-/m0/s1.
What are the key properties of 3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-chlorobenzamide?
3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-chlorobenzamide has a molecular weight of 283.76 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-chlorobenzamide is sourced from PubChem (CID 61174061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).