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

C17H25N3O4 — CID 10314896

IUPAC(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]amino]butanoic acid
SMILESCC[C@H](NC(=O)[C@@H](CC)NC(=O)[C@@H](N)CC(=O)O)c1ccccc1
InChIInChI=1S/C17H25N3O4/c1-3-13(11-8-6-5-7-9-11)19-17(24)14(4-2)20-16(23)12(18)10-15(21)22/h5-9,12-14H,3-4,10,18H2,1-2H3,(H,19,24)(H,20,23)(H,21,22)/t12-,13-,14+/m0/s1
InChIKeyVOCQIRMZTBZFJP-MELADBBJSA-N
MW335.40 g/mol
LogP0.95
Rot. Bonds9

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

(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]amino]butanoic acid (PubChem CID 10314896) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]amino]butanoic acid
PubChem CID10314896
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]amino]butanoic acid
SMILESCC[C@H](NC(=O)[C@@H](CC)NC(=O)[C@@H](N)CC(=O)O)c1ccccc1
InChIInChI=1S/C17H25N3O4/c1-3-13(11-8-6-5-7-9-11)19-17(24)14(4-2)20-16(23)12(18)10-15(21)22/h5-9,12-14H,3-4,10,18H2,1-2H3,(H,19,24)(H,20,23)(H,21,22)/t12-,13-,14+/m0/s1
InChIKeyVOCQIRMZTBZFJP-MELADBBJSA-N
XLogP0.95
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-(1-phenylbut-3-enylamino)butan-2-yl]amino]butanoic acid
CID 67684684
3-amino-4-[1-(3-chlorophenyl)propylamino]-4-oxobutanoic acid
CID 64894322
(2R)-2-amino-3-phenyl-N-(1-phenylpropyl)propanamide
CID 78988694
3-(2-aminopentanoylamino)-3-phenylpropanoic acid
CID 61156736
(3S)-3-amino-2-benzyl-4-oxo-4-[[(2S)-1-oxo-1-(1-phenylpropylamino)butan-2-yl]amino]butanoic acid
CID 67684665
(3S)-3-amino-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
CID 139799489
2-amino-3-methyl-N-(1-phenylpropyl)pentanamide
CID 62305056
3-amino-4-(1-carboxypropylamino)-4-oxobutanoic acid
CID 64895943
(3S)-3-amino-4-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)propyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 22883019
2-amino-N-[2-(dimethylamino)-1-phenylethyl]butanamide
CID 61248731
2-acetamido-N-(1-phenylpropyl)-3-sulfanylpropanamide
CID 107769437
3-amino-2-phenyl-N-(1-phenylpropyl)propanamide
CID 62878381

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]amino]butanoic acid?
The IUPAC name of (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]amino]butanoic acid (CID 10314896) is (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]amino]butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]amino]butanoic acid?
The canonical SMILES for (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]amino]butanoic acid is CC[C@H](NC(=O)[C@@H](CC)NC(=O)[C@@H](N)CC(=O)O)c1ccccc1.
What is the InChIKey of (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]amino]butanoic acid?
The InChIKey is VOCQIRMZTBZFJP-MELADBBJSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-3-13(11-8-6-5-7-9-11)19-17(24)14(4-2)20-16(23)12(18)10-15(21)22/h5-9,12-14H,3-4,10,18H2,1-2H3,(H,19,24)(H,20,23)(H,21,22)/t12-,13-,14+/m0/s1.
What are the key properties of (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]amino]butanoic acid?
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]amino]butanoic acid has a molecular weight of 335.40 g/mol, XLogP of 0.95, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]amino]butanoic acid is sourced from PubChem (CID 10314896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).