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

C18H25N3O4 — CID 67684684

IUPAC(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-(1-phenylbut-3-enylamino)butan-2-yl]amino]butanoic acid
SMILESC=CCC(NC(=O)[C@H](CC)NC(=O)[C@@H](N)CC(=O)O)c1ccccc1
InChIInChI=1S/C18H25N3O4/c1-3-8-15(12-9-6-5-7-10-12)21-18(25)14(4-2)20-17(24)13(19)11-16(22)23/h3,5-7,9-10,13-15H,1,4,8,11,19H2,2H3,(H,20,24)(H,21,25)(H,22,23)/t13-,14-,15?/m0/s1
InChIKeyMOCYIIQDZWWUSP-ZYOSVBKOSA-N
MW347.42 g/mol
LogP1.12
Rot. Bonds10

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

(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-(1-phenylbut-3-enylamino)butan-2-yl]amino]butanoic acid (PubChem CID 67684684) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-(1-phenylbut-3-enylamino)butan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-(1-phenylbut-3-enylamino)butan-2-yl]amino]butanoic acid
PubChem CID67684684
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-(1-phenylbut-3-enylamino)butan-2-yl]amino]butanoic acid
SMILESC=CCC(NC(=O)[C@H](CC)NC(=O)[C@@H](N)CC(=O)O)c1ccccc1
InChIInChI=1S/C18H25N3O4/c1-3-8-15(12-9-6-5-7-10-12)21-18(25)14(4-2)20-17(24)13(19)11-16(22)23/h3,5-7,9-10,13-15H,1,4,8,11,19H2,2H3,(H,20,24)(H,21,25)(H,22,23)/t13-,14-,15?/m0/s1
InChIKeyMOCYIIQDZWWUSP-ZYOSVBKOSA-N
XLogP1.12
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]amino]butanoic acid
CID 10314896
3-(2-aminopentanoylamino)-3-phenylpropanoic acid
CID 61156736
N-[(1R)-1-phenylbut-3-enyl]acetamide
CID 40521523
3-[[5-[[2-(2-aminopent-4-enoylamino)-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 18466027
(3S)-3-amino-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
CID 139799489
(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pent-4-enoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 11114485
3-amino-4-(1-carboxypropylamino)-4-oxobutanoic acid
CID 64895943
3-amino-4-[1-(3-chlorophenyl)propylamino]-4-oxobutanoic acid
CID 64894322
(2R)-2-amino-3-phenyl-N-(1-phenylpropyl)propanamide
CID 78988694
2-amino-N-[2-(dimethylamino)-1-phenylethyl]butanamide
CID 61248731
(3S)-3-amino-2-benzyl-4-oxo-4-[[(2S)-1-oxo-1-(1-phenylpropylamino)butan-2-yl]amino]butanoic acid
CID 67684665
3-amino-4-[(2-methyl-1-phenylpropyl)amino]-4-oxobutanoic acid
CID 64896854

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-(1-phenylbut-3-enylamino)butan-2-yl]amino]butanoic acid?
The IUPAC name of (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-(1-phenylbut-3-enylamino)butan-2-yl]amino]butanoic acid (CID 67684684) is (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-(1-phenylbut-3-enylamino)butan-2-yl]amino]butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-(1-phenylbut-3-enylamino)butan-2-yl]amino]butanoic acid?
The canonical SMILES for (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-(1-phenylbut-3-enylamino)butan-2-yl]amino]butanoic acid is C=CCC(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-[[(2S)-1-oxo-1-(1-phenylbut-3-enylamino)butan-2-yl]amino]butanoic acid?
The InChIKey is MOCYIIQDZWWUSP-ZYOSVBKOSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-3-8-15(12-9-6-5-7-10-12)21-18(25)14(4-2)20-17(24)13(19)11-16(22)23/h3,5-7,9-10,13-15H,1,4,8,11,19H2,2H3,(H,20,24)(H,21,25)(H,22,23)/t13-,14-,15?/m0/s1.
What are the key properties of (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-(1-phenylbut-3-enylamino)butan-2-yl]amino]butanoic acid?
(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-(1-phenylbut-3-enylamino)butan-2-yl]amino]butanoic acid has a molecular weight of 347.42 g/mol, XLogP of 1.12, 10 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-[[(2S)-1-oxo-1-(1-phenylbut-3-enylamino)butan-2-yl]amino]butanoic acid is sourced from PubChem (CID 67684684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).