(2S)-2-amino-2-methyl-3-(4-methylphenyl)propanamide;N-benzylformamide;(2S)-2-[[(S)-formamido(phenyl)methyl]amino]-2-methyl-3-(4-methylphenyl)propanamide

C38H48N6O4 — CID 158596776

IUPAC(2S)-2-amino-2-methyl-3-(4-methylphenyl)propanamide;N-benzylformamide;(2S)-2-[[(S)-formamido(phenyl)methyl]amino]-2-methyl-3-(4-methylphenyl)propanamide
SMILESCc1ccc(C[C@](C)(N)C(N)=O)cc1.Cc1ccc(C[C@](C)(N[C@@H](NC=O)c2ccccc2)C(N)=O)cc1.O=CNCc1ccccc1
InChIInChI=1S/C19H23N3O2.C11H16N2O.C8H9NO/c1-14-8-10-15(11-9-14)12-19(2,18(20)24)22-17(21-13-23)16-6-4-3-5-7-16;1-8-3-5-9(6-4-8)7-11(2,13)10(12)14;10-7-9-6-8-4-2-1-3-5-8/h3-11,13,17,22H,12H2,1-2H3,(H2,20,24)(H,21,23);3-6H,7,13H2,1-2H3,(H2,12,14);1-5,7H,6H2,(H,9,10)/t17-,19+;11-;/m10./s1
InChIKeyHVDAEXGNOIGOQF-SWHAZEOESA-N
MW652.84 g/mol
LogP3.49
Rot. Bonds14

About (2S)-2-amino-2-methyl-3-(4-methylphenyl)propanamide;N-benzylformamide;(2S)-2-[[(S)-formamido(phenyl)methyl]amino]-2-methyl-3-(4-methylphenyl)propanamide

(2S)-2-amino-2-methyl-3-(4-methylphenyl)propanamide;N-benzylformamide;(2S)-2-[[(S)-formamido(phenyl)methyl]amino]-2-methyl-3-(4-methylphenyl)propanamide (PubChem CID 158596776) has the molecular formula C38H48N6O4 and a molecular weight of 652.84 g/mol. Its IUPAC name is (2S)-2-amino-2-methyl-3-(4-methylphenyl)propanamide;N-benzylformamide;(2S)-2-[[(S)-formamido(phenyl)methyl]amino]-2-methyl-3-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-2-methyl-3-(4-methylphenyl)propanamide;N-benzylformamide;(2S)-2-[[(S)-formamido(phenyl)methyl]amino]-2-methyl-3-(4-methylphenyl)propanamide
PubChem CID158596776
Molecular FormulaC38H48N6O4
Molecular Weight652.84 g/mol
Exact Mass652.37
IUPAC Name(2S)-2-amino-2-methyl-3-(4-methylphenyl)propanamide;N-benzylformamide;(2S)-2-[[(S)-formamido(phenyl)methyl]amino]-2-methyl-3-(4-methylphenyl)propanamide
SMILESCc1ccc(C[C@](C)(N)C(N)=O)cc1.Cc1ccc(C[C@](C)(N[C@@H](NC=O)c2ccccc2)C(N)=O)cc1.O=CNCc1ccccc1
InChIInChI=1S/C19H23N3O2.C11H16N2O.C8H9NO/c1-14-8-10-15(11-9-14)12-19(2,18(20)24)22-17(21-13-23)16-6-4-3-5-7-16;1-8-3-5-9(6-4-8)7-11(2,13)10(12)14;10-7-9-6-8-4-2-1-3-5-8/h3-11,13,17,22H,12H2,1-2H3,(H2,20,24)(H,21,23);3-6H,7,13H2,1-2H3,(H2,12,14);1-5,7H,6H2,(H,9,10)/t17-,19+;11-;/m10./s1
InChIKeyHVDAEXGNOIGOQF-SWHAZEOESA-N
XLogP3.49
TPSA182.43 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.84
LogP ≤ 53.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-methyl-3-(4-methylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanamide
CID 58241665
(2R)-2-formamido-2-methyl-3-phenylpropanamide
CID 149178833
2-anilino-2-methyl-3-phenylpropanamide
CID 55151227
2-amino-3-(4-benzylsulfanylphenyl)-2-methylpropanamide
CID 151945338
2-[(4-aminophenyl)methylcarbamoylamino]-2-methyl-3-phenylpropanamide
CID 123330298
N-benzylformamide
CID 139060556
(2R)-2-amino-2-methyl-3-(3-methylphenyl)propanamide
CID 101024424
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
N-[(4-phenylphenyl)methyl]formamide
CID 54112237
benzene-1,2-diol;N-benzylformamide
CID 174601153
2-methyl-3-phenyl-2-(propylamino)propanamide
CID 114988742
(2R)-2-[[(2S)-2-amino-2-methyl-3-phenylpropanoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 134918907

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-methyl-3-(4-methylphenyl)propanamide;N-benzylformamide;(2S)-2-[[(S)-formamido(phenyl)methyl]amino]-2-methyl-3-(4-methylphenyl)propanamide?
The IUPAC name of (2S)-2-amino-2-methyl-3-(4-methylphenyl)propanamide;N-benzylformamide;(2S)-2-[[(S)-formamido(phenyl)methyl]amino]-2-methyl-3-(4-methylphenyl)propanamide (CID 158596776) is (2S)-2-amino-2-methyl-3-(4-methylphenyl)propanamide;N-benzylformamide;(2S)-2-[[(S)-formamido(phenyl)methyl]amino]-2-methyl-3-(4-methylphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-2-methyl-3-(4-methylphenyl)propanamide;N-benzylformamide;(2S)-2-[[(S)-formamido(phenyl)methyl]amino]-2-methyl-3-(4-methylphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-2-methyl-3-(4-methylphenyl)propanamide;N-benzylformamide;(2S)-2-[[(S)-formamido(phenyl)methyl]amino]-2-methyl-3-(4-methylphenyl)propanamide is Cc1ccc(C[C@](C)(N)C(N)=O)cc1.Cc1ccc(C[C@](C)(N[C@@H](NC=O)c2ccccc2)C(N)=O)cc1.O=CNCc1ccccc1.
What is the InChIKey of (2S)-2-amino-2-methyl-3-(4-methylphenyl)propanamide;N-benzylformamide;(2S)-2-[[(S)-formamido(phenyl)methyl]amino]-2-methyl-3-(4-methylphenyl)propanamide?
The InChIKey is HVDAEXGNOIGOQF-SWHAZEOESA-N. The full InChI is InChI=1S/C19H23N3O2.C11H16N2O.C8H9NO/c1-14-8-10-15(11-9-14)12-19(2,18(20)24)22-17(21-13-23)16-6-4-3-5-7-16;1-8-3-5-9(6-4-8)7-11(2,13)10(12)14;10-7-9-6-8-4-2-1-3-5-8/h3-11,13,17,22H,12H2,1-2H3,(H2,20,24)(H,21,23);3-6H,7,13H2,1-2H3,(H2,12,14);1-5,7H,6H2,(H,9,10)/t17-,19+;11-;/m10./s1.
What are the key properties of (2S)-2-amino-2-methyl-3-(4-methylphenyl)propanamide;N-benzylformamide;(2S)-2-[[(S)-formamido(phenyl)methyl]amino]-2-methyl-3-(4-methylphenyl)propanamide?
(2S)-2-amino-2-methyl-3-(4-methylphenyl)propanamide;N-benzylformamide;(2S)-2-[[(S)-formamido(phenyl)methyl]amino]-2-methyl-3-(4-methylphenyl)propanamide has a molecular weight of 652.84 g/mol, XLogP of 3.49, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-methyl-3-(4-methylphenyl)propanamide;N-benzylformamide;(2S)-2-[[(S)-formamido(phenyl)methyl]amino]-2-methyl-3-(4-methylphenyl)propanamide is sourced from PubChem (CID 158596776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).