(3S)-3-amino-2-benzyl-4-oxo-4-[[(2S)-1-oxo-1-(1-phenylpropylamino)butan-2-yl]amino]butanoic acid

C24H31N3O4 — CID 67684665

IUPAC(3S)-3-amino-2-benzyl-4-oxo-4-[[(2S)-1-oxo-1-(1-phenylpropylamino)butan-2-yl]amino]butanoic acid
SMILESCCC(NC(=O)[C@H](CC)NC(=O)[C@@H](N)C(Cc1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C24H31N3O4/c1-3-19(17-13-9-6-10-14-17)26-22(28)20(4-2)27-23(29)21(25)18(24(30)31)15-16-11-7-5-8-12-16/h5-14,18-21H,3-4,15,25H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)/t18?,19?,20-,21-/m0/s1
InChIKeySYYQVKQEFSMWJV-JSRAGOMMSA-N
MW425.53 g/mol
LogP2.42
Rot. Bonds11

About (3S)-3-amino-2-benzyl-4-oxo-4-[[(2S)-1-oxo-1-(1-phenylpropylamino)butan-2-yl]amino]butanoic acid

(3S)-3-amino-2-benzyl-4-oxo-4-[[(2S)-1-oxo-1-(1-phenylpropylamino)butan-2-yl]amino]butanoic acid (PubChem CID 67684665) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is (3S)-3-amino-2-benzyl-4-oxo-4-[[(2S)-1-oxo-1-(1-phenylpropylamino)butan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-2-benzyl-4-oxo-4-[[(2S)-1-oxo-1-(1-phenylpropylamino)butan-2-yl]amino]butanoic acid
PubChem CID67684665
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name(3S)-3-amino-2-benzyl-4-oxo-4-[[(2S)-1-oxo-1-(1-phenylpropylamino)butan-2-yl]amino]butanoic acid
SMILESCCC(NC(=O)[C@H](CC)NC(=O)[C@@H](N)C(Cc1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C24H31N3O4/c1-3-19(17-13-9-6-10-14-17)26-22(28)20(4-2)27-23(29)21(25)18(24(30)31)15-16-11-7-5-8-12-16/h5-14,18-21H,3-4,15,25H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)/t18?,19?,20-,21-/m0/s1
InChIKeySYYQVKQEFSMWJV-JSRAGOMMSA-N
XLogP2.42
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3S)-3-amino-2-benzyl-4-oxo-4-[[(2S)-1-oxo-1-(1-phenylpropylamino)butan-2-yl]amino]butanoic acid with MolForge

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Related Compounds

(2R)-2-amino-3-phenyl-N-(1-phenylpropyl)propanamide
CID 78988694
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]amino]butanoic acid
CID 10314896
(3S)-3-amino-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-benzyl-4-oxobutanoic acid
CID 67911828
2-amino-3-methyl-N-(1-phenylpropyl)pentanamide
CID 62305056
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 18297709
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18502481
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 59254472
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18296809
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]propanoic acid
CID 18296599
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18296869
2-acetamido-N-(1-phenylpropyl)-3-sulfanylpropanamide
CID 107769437
2-amino-N-(1,2-diphenylethyl)pentanamide;hydrochloride
CID 119271471

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2-benzyl-4-oxo-4-[[(2S)-1-oxo-1-(1-phenylpropylamino)butan-2-yl]amino]butanoic acid?
The IUPAC name of (3S)-3-amino-2-benzyl-4-oxo-4-[[(2S)-1-oxo-1-(1-phenylpropylamino)butan-2-yl]amino]butanoic acid (CID 67684665) is (3S)-3-amino-2-benzyl-4-oxo-4-[[(2S)-1-oxo-1-(1-phenylpropylamino)butan-2-yl]amino]butanoic acid.
What is the SMILES notation for (3S)-3-amino-2-benzyl-4-oxo-4-[[(2S)-1-oxo-1-(1-phenylpropylamino)butan-2-yl]amino]butanoic acid?
The canonical SMILES for (3S)-3-amino-2-benzyl-4-oxo-4-[[(2S)-1-oxo-1-(1-phenylpropylamino)butan-2-yl]amino]butanoic acid is CCC(NC(=O)[C@H](CC)NC(=O)[C@@H](N)C(Cc1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of (3S)-3-amino-2-benzyl-4-oxo-4-[[(2S)-1-oxo-1-(1-phenylpropylamino)butan-2-yl]amino]butanoic acid?
The InChIKey is SYYQVKQEFSMWJV-JSRAGOMMSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-3-19(17-13-9-6-10-14-17)26-22(28)20(4-2)27-23(29)21(25)18(24(30)31)15-16-11-7-5-8-12-16/h5-14,18-21H,3-4,15,25H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)/t18?,19?,20-,21-/m0/s1.
What are the key properties of (3S)-3-amino-2-benzyl-4-oxo-4-[[(2S)-1-oxo-1-(1-phenylpropylamino)butan-2-yl]amino]butanoic acid?
(3S)-3-amino-2-benzyl-4-oxo-4-[[(2S)-1-oxo-1-(1-phenylpropylamino)butan-2-yl]amino]butanoic acid has a molecular weight of 425.53 g/mol, XLogP of 2.42, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2-benzyl-4-oxo-4-[[(2S)-1-oxo-1-(1-phenylpropylamino)butan-2-yl]amino]butanoic acid is sourced from PubChem (CID 67684665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).