(2S)-2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]-3-hydroxypropanoic acid

C13H22N2O5 — CID 81115363

IUPAC(2S)-2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NC(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C13H22N2O5/c16-8-10(11(17)18)14-12(19)15-6-5-13(20)4-2-1-3-9(13)7-15/h9-10,16,20H,1-8H2,(H,14,19)(H,17,18)/t9?,10-,13?/m0/s1
InChIKeyHDKVUBLMQILMJI-QUNCOHTASA-N
MW286.33 g/mol
LogP-0.23
Rot. Bonds3

About (2S)-2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]-3-hydroxypropanoic acid

(2S)-2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]-3-hydroxypropanoic acid (PubChem CID 81115363) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is (2S)-2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]-3-hydroxypropanoic acid
PubChem CID81115363
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name(2S)-2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NC(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C13H22N2O5/c16-8-10(11(17)18)14-12(19)15-6-5-13(20)4-2-1-3-9(13)7-15/h9-10,16,20H,1-8H2,(H,14,19)(H,17,18)/t9?,10-,13?/m0/s1
InChIKeyHDKVUBLMQILMJI-QUNCOHTASA-N
XLogP-0.23
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]-3-hydroxypropanoic 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

2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]propanoic acid
CID 81116269
(4aS,8aS)-N-benzhydryl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 119073709
4a-hydroxy-N-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 81103476
3-hydroxy-2-[(3-hydroxypiperidine-1-carbonyl)amino]propanoic acid
CID 61439141
2-(2-azaspiro[4.4]nonane-2-carbonylamino)-3-hydroxypropanoic acid
CID 114279424
3-hydroxy-2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 81115681
4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 81097566
(2R)-3-hydroxy-2-[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 102961873
3-hydroxy-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 112626765
(2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxypropanoic acid
CID 115560817
1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-phenylethanone
CID 7001757
N-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-2-aminoacetamide
CID 81103155

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]-3-hydroxypropanoic acid (CID 81115363) is (2S)-2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]-3-hydroxypropanoic acid is O=C(O)[C@H](CO)NC(=O)N1CCC2(O)CCCCC2C1.
What is the InChIKey of (2S)-2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]-3-hydroxypropanoic acid?
The InChIKey is HDKVUBLMQILMJI-QUNCOHTASA-N. The full InChI is InChI=1S/C13H22N2O5/c16-8-10(11(17)18)14-12(19)15-6-5-13(20)4-2-1-3-9(13)7-15/h9-10,16,20H,1-8H2,(H,14,19)(H,17,18)/t9?,10-,13?/m0/s1.
What are the key properties of (2S)-2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]-3-hydroxypropanoic acid?
(2S)-2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]-3-hydroxypropanoic acid has a molecular weight of 286.33 g/mol, XLogP of -0.23, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 81115363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).