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

C14H17N3O4 — CID 44613333

IUPAC(2S)-4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid
SMILESNC(=O)C[C@H](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-QWRGUYRKSA-N
MW291.31 g/mol
LogP-0.85
Rot. Bonds5

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

(2S)-4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid (PubChem CID 44613333) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid
PubChem CID44613333
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name(2S)-4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid
SMILESNC(=O)C[C@H](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-QWRGUYRKSA-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 (2S)-4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid (CID 44613333) is (2S)-4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid is NC(=O)C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)O.
What is the InChIKey of (2S)-4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid?
The InChIKey is QGSCDHMVEGAQLU-QWRGUYRKSA-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 (2S)-4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid?
(2S)-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 (2S)-4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 44613333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).