(2S)-2-[(2-formamido-3-methylbutanoyl)amino]-N-(4-methylphenyl)pentanamide

C18H27N3O3 — CID 169237286

IUPAC(2S)-2-[(2-formamido-3-methylbutanoyl)amino]-N-(4-methylphenyl)pentanamide
SMILESCCC[C@H](NC(=O)C(NC=O)C(C)C)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C18H27N3O3/c1-5-6-15(21-18(24)16(12(2)3)19-11-22)17(23)20-14-9-7-13(4)8-10-14/h7-12,15-16H,5-6H2,1-4H3,(H,19,22)(H,20,23)(H,21,24)/t15-,16?/m0/s1
InChIKeyRKPCJCVQCYKKII-VYRBHSGPSA-N
MW333.43 g/mol
LogP1.99
Rot. Bonds9

About (2S)-2-[(2-formamido-3-methylbutanoyl)amino]-N-(4-methylphenyl)pentanamide

(2S)-2-[(2-formamido-3-methylbutanoyl)amino]-N-(4-methylphenyl)pentanamide (PubChem CID 169237286) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is (2S)-2-[(2-formamido-3-methylbutanoyl)amino]-N-(4-methylphenyl)pentanamide.

Molecular Properties

Compound Name(2S)-2-[(2-formamido-3-methylbutanoyl)amino]-N-(4-methylphenyl)pentanamide
PubChem CID169237286
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name(2S)-2-[(2-formamido-3-methylbutanoyl)amino]-N-(4-methylphenyl)pentanamide
SMILESCCC[C@H](NC(=O)C(NC=O)C(C)C)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C18H27N3O3/c1-5-6-15(21-18(24)16(12(2)3)19-11-22)17(23)20-14-9-7-13(4)8-10-14/h7-12,15-16H,5-6H2,1-4H3,(H,19,22)(H,20,23)(H,21,24)/t15-,16?/m0/s1
InChIKeyRKPCJCVQCYKKII-VYRBHSGPSA-N
XLogP1.99
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[(2-formamido-3-methylbutanoyl)amino]-5-hydrazinyl-N-(4-methylphenyl)pentanamide
CID 178178374
(2S)-N-(4-acetamidophenyl)-2-methylpentanamide
CID 670216
N-(4-methylphenyl)-2-(propylamino)propanamide
CID 60638636
N-(4-hydroxyphenyl)-2-methylpentanamide
CID 43210200
[(2R)-3-hydroxy-1-(4-methylanilino)-1-oxopropan-2-yl]carbamic acid
CID 90743753
2-(diethylamino)-N-(4-methylphenyl)propanamide
CID 24843836
(2S)-2-(carbamoylamino)-4-methyl-N-(4-methylphenyl)pentanamide
CID 7910463
(2S)-6-amino-2-(2,3-dimethylbutanoylamino)-N-(4-formylphenyl)hexanamide
CID 163276472
[4-[[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-ethylcarbamate
CID 167041985
2-methyl-N-phenylpentanamide
CID 4627801
2,4-dimethyl-N-(4-methylphenyl)pentanamide
CID 170275837
(2S)-2-(carbamoylamino)-N-(4-methylphenyl)-4-methylsulfanylbutanamide
CID 2455996

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-formamido-3-methylbutanoyl)amino]-N-(4-methylphenyl)pentanamide?
The IUPAC name of (2S)-2-[(2-formamido-3-methylbutanoyl)amino]-N-(4-methylphenyl)pentanamide (CID 169237286) is (2S)-2-[(2-formamido-3-methylbutanoyl)amino]-N-(4-methylphenyl)pentanamide.
What is the SMILES notation for (2S)-2-[(2-formamido-3-methylbutanoyl)amino]-N-(4-methylphenyl)pentanamide?
The canonical SMILES for (2S)-2-[(2-formamido-3-methylbutanoyl)amino]-N-(4-methylphenyl)pentanamide is CCC[C@H](NC(=O)C(NC=O)C(C)C)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of (2S)-2-[(2-formamido-3-methylbutanoyl)amino]-N-(4-methylphenyl)pentanamide?
The InChIKey is RKPCJCVQCYKKII-VYRBHSGPSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-5-6-15(21-18(24)16(12(2)3)19-11-22)17(23)20-14-9-7-13(4)8-10-14/h7-12,15-16H,5-6H2,1-4H3,(H,19,22)(H,20,23)(H,21,24)/t15-,16?/m0/s1.
What are the key properties of (2S)-2-[(2-formamido-3-methylbutanoyl)amino]-N-(4-methylphenyl)pentanamide?
(2S)-2-[(2-formamido-3-methylbutanoyl)amino]-N-(4-methylphenyl)pentanamide has a molecular weight of 333.43 g/mol, XLogP of 1.99, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-formamido-3-methylbutanoyl)amino]-N-(4-methylphenyl)pentanamide is sourced from PubChem (CID 169237286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).