(2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)butanoic acid

C14H18N2O4 — CID 107836320

IUPAC(2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)butanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)C1CNCc2ccccc21
InChIInChI=1S/C14H18N2O4/c17-12(14(19)20)5-6-16-13(18)11-8-15-7-9-3-1-2-4-10(9)11/h1-4,11-12,15,17H,5-8H2,(H,16,18)(H,19,20)/t11?,12-/m0/s1
InChIKeyVPJVXSRWPABWEQ-KIYNQFGBSA-N
MW278.31 g/mol
LogP-0.17
Rot. Bonds5

About (2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)butanoic acid

(2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)butanoic acid (PubChem CID 107836320) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)butanoic acid
PubChem CID107836320
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)butanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)C1CNCc2ccccc21
InChIInChI=1S/C14H18N2O4/c17-12(14(19)20)5-6-16-13(18)11-8-15-7-9-3-1-2-4-10(9)11/h1-4,11-12,15,17H,5-8H2,(H,16,18)(H,19,20)/t11?,12-/m0/s1
InChIKeyVPJVXSRWPABWEQ-KIYNQFGBSA-N
XLogP-0.17
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-amino-2-hydroxy-3-oxopropyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 106175930
N-(2-acetamidoethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65260988
N-(5-amino-5-oxopentyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 106236142
2-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)ethyl carbamate
CID 83210191
4-hydroxy-2-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)butanoic acid
CID 65262532
4-(2,3-dihydro-1H-indene-2-carbonylamino)-2-hydroxybutanoic acid
CID 107832373
(2S)-4-(2,3-dihydro-1H-indene-2-carbonylamino)-2-hydroxybutanoic acid
CID 107834568
N-[3-(cyclopropylamino)-3-oxopropyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 79377587
N-[2-(2-methoxyethoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65262588
N-(3-cyclopentylpropyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 106011603
(2R)-2-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)propanoic acid
CID 65262155
N-prop-2-ynyl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65260647

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)butanoic acid (CID 107836320) is (2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)butanoic acid is O=C(NCC[C@H](O)C(=O)O)C1CNCc2ccccc21.
What is the InChIKey of (2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)butanoic acid?
The InChIKey is VPJVXSRWPABWEQ-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H18N2O4/c17-12(14(19)20)5-6-16-13(18)11-8-15-7-9-3-1-2-4-10(9)11/h1-4,11-12,15,17H,5-8H2,(H,16,18)(H,19,20)/t11?,12-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)butanoic acid?
(2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)butanoic acid has a molecular weight of 278.31 g/mol, XLogP of -0.17, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)butanoic acid is sourced from PubChem (CID 107836320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).