(3S)-3-[[(2S)-4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]butanoic acid

C18H26N2O4 — CID 97072625

IUPAC(3S)-3-[[(2S)-4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]butanoic acid
SMILESCc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)CC(=O)O
InChIInChI=1S/C18H26N2O4/c1-11(2)9-15(18(24)19-13(4)10-16(21)22)20-17(23)14-8-6-5-7-12(14)3/h5-8,11,13,15H,9-10H2,1-4H3,(H,19,24)(H,20,23)(H,21,22)/t13-,15-/m0/s1
InChIKeyKVOZWSMUAGOGDG-ZFWWWQNUSA-N
MW334.42 g/mol
LogP2.12
Rot. Bonds8

About (3S)-3-[[(2S)-4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]butanoic acid

(3S)-3-[[(2S)-4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]butanoic acid (PubChem CID 97072625) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is (3S)-3-[[(2S)-4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]butanoic acid
PubChem CID97072625
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name(3S)-3-[[(2S)-4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]butanoic acid
SMILESCc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)CC(=O)O
InChIInChI=1S/C18H26N2O4/c1-11(2)9-15(18(24)19-13(4)10-16(21)22)20-17(23)14-8-6-5-7-12(14)3/h5-8,11,13,15H,9-10H2,1-4H3,(H,19,24)(H,20,23)(H,21,22)/t13-,15-/m0/s1
InChIKeyKVOZWSMUAGOGDG-ZFWWWQNUSA-N
XLogP2.12
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[[(2S)-4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]butanoic acid with MolForge

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Related Compounds

2-methyl-N-[4-methyl-1-(5-methylhexan-2-ylamino)-1-oxopentan-2-yl]benzamide
CID 112789345
(2S)-2-[(2-methylbenzoyl)amino]butanedioic acid
CID 15342112
N-[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 47101431
N-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 26002664
N-[1-(1-aminohexan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 119667424
N-[1-[[(2R)-2-(ethylamino)propyl]amino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide;hydrochloride
CID 120651928
2-methyl-N-[(2R)-4-methyl-1-oxo-1-(2-phenylsulfanylethylamino)pentan-2-yl]benzamide
CID 9482953
2-methyl-N-[(2S)-4-methyl-1-(2-methylsulfanylanilino)-1-oxopentan-2-yl]benzamide
CID 41013790
2-methyl-N-[4-methyl-1-oxo-1-(1,2,4-triazol-4-ylamino)pentan-2-yl]benzamide
CID 75413015
N-[(2R)-1-[2-(2-fluorobenzoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 9402546
cis-(1S,3R)-3-[[4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]cyclopentane-1-carboxylic acid
CID 120676661
N-[1-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 78878408

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]butanoic acid?
The IUPAC name of (3S)-3-[[(2S)-4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]butanoic acid (CID 97072625) is (3S)-3-[[(2S)-4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]butanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]butanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]butanoic acid is Cc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)CC(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]butanoic acid?
The InChIKey is KVOZWSMUAGOGDG-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-11(2)9-15(18(24)19-13(4)10-16(21)22)20-17(23)14-8-6-5-7-12(14)3/h5-8,11,13,15H,9-10H2,1-4H3,(H,19,24)(H,20,23)(H,21,22)/t13-,15-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]butanoic acid?
(3S)-3-[[(2S)-4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]butanoic acid has a molecular weight of 334.42 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]butanoic acid is sourced from PubChem (CID 97072625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).