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

C14H18N2O4 — CID 107836486

IUPAC(2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)C1Cc2ccccc2CN1
InChIInChI=1S/C14H18N2O4/c17-12(14(19)20)5-6-15-13(18)11-7-9-3-1-2-4-10(9)8-16-11/h1-4,11-12,16-17H,5-8H2,(H,15,18)(H,19,20)/t11?,12-/m0/s1
InChIKeyAYECNYKQCMNIKJ-KIYNQFGBSA-N
MW278.31 g/mol
LogP-0.35
Rot. Bonds5

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

(2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid (PubChem CID 107836486) 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-3-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
PubChem CID107836486
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)C1Cc2ccccc2CN1
InChIInChI=1S/C14H18N2O4/c17-12(14(19)20)5-6-15-13(18)11-7-9-3-1-2-4-10(9)8-16-11/h1-4,11-12,16-17H,5-8H2,(H,15,18)(H,19,20)/t11?,12-/m0/s1
InChIKeyAYECNYKQCMNIKJ-KIYNQFGBSA-N
XLogP-0.35
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 ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-(2,3-dihydro-1H-indene-2-carbonylamino)-2-hydroxybutanoic acid
CID 107834568
4-(2,3-dihydro-1H-indene-2-carbonylamino)-2-hydroxybutanoic acid
CID 107832373
(3R)-N-(3-hydroxy-4-methoxybutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106247547
(3R)-N-(4-methylpentyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61158740
5-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 103869585
N-(3-amino-3-oxopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43553630
3-methyl-2-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]butanoic acid
CID 65224076
(3R)-N-(3-cyanopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 62665883
N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24699121
(3S)-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40555754
3-hydroxy-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
CID 61157694
N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 55174369

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid (CID 107836486) is (2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid is O=C(NCC[C@H](O)C(=O)O)C1Cc2ccccc2CN1.
What is the InChIKey of (2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid?
The InChIKey is AYECNYKQCMNIKJ-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H18N2O4/c17-12(14(19)20)5-6-15-13(18)11-7-9-3-1-2-4-10(9)8-16-11/h1-4,11-12,16-17H,5-8H2,(H,15,18)(H,19,20)/t11?,12-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid?
(2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid has a molecular weight of 278.31 g/mol, XLogP of -0.35, 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-3-carbonylamino)butanoic acid is sourced from PubChem (CID 107836486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).