4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid

C14H17N3O4 — CID 53390034

IUPAC4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid
SMILESNC(=O)CC(NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)O
InChIInChI=1S/C14H17N3O4/c15-12(18)6-11(14(20)21)17-13(19)10-5-8-3-1-2-4-9(8)7-16-10/h1-4,10-11,16H,5-7H2,(H2,15,18)(H,17,19)(H,20,21)/t10-,11?/m0/s1
InChIKeyQGSCDHMVEGAQLU-VUWPPUDQSA-N
MW291.31 g/mol
LogP-0.85
Rot. Bonds5

About 4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid

4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid (PubChem CID 53390034) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid
PubChem CID53390034
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid
SMILESNC(=O)CC(NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)O
InChIInChI=1S/C14H17N3O4/c15-12(18)6-11(14(20)21)17-13(19)10-5-8-3-1-2-4-9(8)7-16-10/h1-4,10-11,16H,5-7H2,(H2,15,18)(H,17,19)(H,20,21)/t10-,11?/m0/s1
InChIKeyQGSCDHMVEGAQLU-VUWPPUDQSA-N
XLogP-0.85
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-5-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 53390036
(2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 103869739
(2R)-4-methylsulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid
CID 104909362
3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
CID 61162351
copper bis(3-sulfanyl-2-[[3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoate)
CID 53389621
methyl (2S)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate
CID 43709406
methyl (2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoate
CID 93268314
methyl 3-phenyl-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate;hydrochloride
CID 119290984
(2R)-4-amino-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4-oxobutanoic acid
CID 107821221
3-hydroxy-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
CID 61157694
(3R)-N-(5-methylhexan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61154225
(3S)-N-(1-hydroxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896123

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid?
The IUPAC name of 4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid (CID 53390034) is 4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid is NC(=O)CC(NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)O.
What is the InChIKey of 4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid?
The InChIKey is QGSCDHMVEGAQLU-VUWPPUDQSA-N. The full InChI is InChI=1S/C14H17N3O4/c15-12(18)6-11(14(20)21)17-13(19)10-5-8-3-1-2-4-9(8)7-16-10/h1-4,10-11,16H,5-7H2,(H2,15,18)(H,17,19)(H,20,21)/t10-,11?/m0/s1.
What are the key properties of 4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid?
4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid has a molecular weight of 291.31 g/mol, XLogP of -0.85, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 53390034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).