4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbenzamide

C14H21N3O2 — CID 61178927

IUPAC4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbenzamide
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1ccc(C(N)=O)cc1C
InChIInChI=1S/C14H21N3O2/c1-4-8(2)12(15)14(19)17-11-6-5-10(13(16)18)7-9(11)3/h5-8,12H,4,15H2,1-3H3,(H2,16,18)(H,17,19)/t8-,12-/m0/s1
InChIKeyKEPWIBLOUQJORZ-UFBFGSQYSA-N
MW263.34 g/mol
LogP1.41
Rot. Bonds5

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

4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbenzamide (PubChem CID 61178927) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbenzamide.

Molecular Properties

Compound Name4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbenzamide
PubChem CID61178927
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbenzamide
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1ccc(C(N)=O)cc1C
InChIInChI=1S/C14H21N3O2/c1-4-8(2)12(15)14(19)17-11-6-5-10(13(16)18)7-9(11)3/h5-8,12H,4,15H2,1-3H3,(H2,16,18)(H,17,19)/t8-,12-/m0/s1
InChIKeyKEPWIBLOUQJORZ-UFBFGSQYSA-N
XLogP1.41
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-aminobutanoylamino)-3-methylbenzamide
CID 43706667
3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-chlorobenzamide
CID 61174061
4-[(2-amino-3-methylpentanoyl)amino]benzamide
CID 24711827
3-[(2-amino-3-methylpentanoyl)amino]-N,4-dimethylbenzamide
CID 43711952
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N,N,4-trimethylbenzamide
CID 61179468
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-fluorobenzoic acid
CID 63188226
(2S,3S)-2-amino-N-(5-bromo-2-methylphenyl)-3-methylpentanamide
CID 61178087
4-(2-aminobutanoylamino)-3-methylbenzoic acid
CID 43714054
4-[[(2R)-2-aminobutanoyl]amino]-3-methylbenzoic acid
CID 79024587
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-methylbenzamide
CID 61180394
(2S,3S)-N-(5-acetamido-2-methylphenyl)-2-amino-3-methylpentanamide
CID 61154615
2-amino-N-(2-hydroxy-3-methylphenyl)-3-methylpentanamide
CID 79602659

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbenzamide?
The IUPAC name of 4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbenzamide (CID 61178927) is 4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbenzamide.
What is the SMILES notation for 4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbenzamide?
The canonical SMILES for 4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbenzamide is CC[C@H](C)[C@H](N)C(=O)Nc1ccc(C(N)=O)cc1C.
What is the InChIKey of 4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbenzamide?
The InChIKey is KEPWIBLOUQJORZ-UFBFGSQYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-4-8(2)12(15)14(19)17-11-6-5-10(13(16)18)7-9(11)3/h5-8,12H,4,15H2,1-3H3,(H2,16,18)(H,17,19)/t8-,12-/m0/s1.
What are the key properties of 4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbenzamide?
4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbenzamide has a molecular weight of 263.34 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbenzamide is sourced from PubChem (CID 61178927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).