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

C14H21N3O2 — CID 61180394

IUPAC3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-methylbenzamide
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1cccc(C(N)=O)c1C
InChIInChI=1S/C14H21N3O2/c1-4-8(2)12(15)14(19)17-11-7-5-6-10(9(11)3)13(16)18/h5-8,12H,4,15H2,1-3H3,(H2,16,18)(H,17,19)/t8-,12-/m0/s1
InChIKeyNIYNPIHOSUONIE-UFBFGSQYSA-N
MW263.34 g/mol
LogP1.41
Rot. Bonds5

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

3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-methylbenzamide (PubChem CID 61180394) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-methylbenzamide.

Molecular Properties

Compound Name3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-methylbenzamide
PubChem CID61180394
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-methylbenzamide
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1cccc(C(N)=O)c1C
InChIInChI=1S/C14H21N3O2/c1-4-8(2)12(15)14(19)17-11-7-5-6-10(9(11)3)13(16)18/h5-8,12H,4,15H2,1-3H3,(H2,16,18)(H,17,19)/t8-,12-/m0/s1
InChIKeyNIYNPIHOSUONIE-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

(2S)-2-amino-N-(3-bromo-2-methylphenyl)-3-methylpentanamide
CID 103832917
(2S,3S)-2-amino-3-methyl-N-(2-methyl-3-sulfamoylphenyl)pentanamide
CID 61164806
N-[3-[(2-amino-3-methylpentanoyl)amino]-2-methylphenyl]benzamide;hydrochloride
CID 119740914
2-amino-3-methyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]pentanamide
CID 119793659
2-amino-N-(2-hydroxy-3-methylphenyl)-3-methylpentanamide
CID 79602659
(2S)-2-amino-N-(2-hydroxy-3-methylphenyl)-3-methylpentanamide
CID 79602661
2-amino-N-(2-ethylphenyl)-3-methylpentanamide
CID 24700876
4-(3-carbamoyl-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103497085
(2S,3S)-2-amino-N-(5-hydroxynaphthalen-1-yl)-3-methylpentanamide
CID 61180080
2-amino-N-(2-fluorophenyl)-3-methylpentanamide
CID 24698442
3-[2-(3-methoxyphenoxy)butanoylamino]-2-methylbenzamide
CID 53284491
2-amino-3-methyl-N-(2-methyl-3-pyridinyl)pentanamide
CID 79043807

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-methylbenzamide?
The IUPAC name of 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-methylbenzamide (CID 61180394) is 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-methylbenzamide.
What is the SMILES notation for 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-methylbenzamide?
The canonical SMILES for 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-methylbenzamide is CC[C@H](C)[C@H](N)C(=O)Nc1cccc(C(N)=O)c1C.
What is the InChIKey of 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-methylbenzamide?
The InChIKey is NIYNPIHOSUONIE-UFBFGSQYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-4-8(2)12(15)14(19)17-11-7-5-6-10(9(11)3)13(16)18/h5-8,12H,4,15H2,1-3H3,(H2,16,18)(H,17,19)/t8-,12-/m0/s1.
What are the key properties of 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-methylbenzamide?
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-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 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-methylbenzamide is sourced from PubChem (CID 61180394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).