(2S)-3-hydroxy-2-(isoquinolin-5-ylcarbamoylamino)propanoic acid

C13H13N3O4 — CID 61204121

IUPAC(2S)-3-hydroxy-2-(isoquinolin-5-ylcarbamoylamino)propanoic acid
SMILESO=C(Nc1cccc2cnccc12)N[C@@H](CO)C(=O)O
InChIInChI=1S/C13H13N3O4/c17-7-11(12(18)19)16-13(20)15-10-3-1-2-8-6-14-5-4-9(8)10/h1-6,11,17H,7H2,(H,18,19)(H2,15,16,20)/t11-/m0/s1
InChIKeyBPMZPEFOPLSRJC-NSHDSACASA-N
MW275.26 g/mol
LogP0.80
Rot. Bonds4

About (2S)-3-hydroxy-2-(isoquinolin-5-ylcarbamoylamino)propanoic acid

(2S)-3-hydroxy-2-(isoquinolin-5-ylcarbamoylamino)propanoic acid (PubChem CID 61204121) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-(isoquinolin-5-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-(isoquinolin-5-ylcarbamoylamino)propanoic acid
PubChem CID61204121
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name(2S)-3-hydroxy-2-(isoquinolin-5-ylcarbamoylamino)propanoic acid
SMILESO=C(Nc1cccc2cnccc12)N[C@@H](CO)C(=O)O
InChIInChI=1S/C13H13N3O4/c17-7-11(12(18)19)16-13(20)15-10-3-1-2-8-6-14-5-4-9(8)10/h1-6,11,17H,7H2,(H,18,19)(H2,15,16,20)/t11-/m0/s1
InChIKeyBPMZPEFOPLSRJC-NSHDSACASA-N
XLogP0.80
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid
CID 61204115
3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61205972
(2S)-4-hydroxy-2-(naphthalen-1-ylcarbamoylamino)butanoic acid
CID 107823831
(2R)-2-(naphthalen-1-ylcarbamoylamino)butanedioic acid
CID 40606625
3-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid
CID 64701832
2-(isoquinolin-5-ylamino)propanoic acid
CID 66172493
N-isoquinolin-5-yl-3-sulfanylpropanamide
CID 107023450
(2S)-2-[(3-bromoquinolin-8-yl)carbamoylamino]-3-hydroxypropanoic acid
CID 104893264
(2R)-2-(naphthalen-1-ylcarbamoylamino)pentanedioic acid
CID 95559600
(2S)-2-amino-N-isoquinolin-5-yl-2-phenylacetamide
CID 104897242
2-anilino-N-isoquinolin-5-ylacetamide
CID 60860768
N-isoquinolin-5-yl-3,3-dimethylbutanamide
CID 29371824

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-(isoquinolin-5-ylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-(isoquinolin-5-ylcarbamoylamino)propanoic acid (CID 61204121) is (2S)-3-hydroxy-2-(isoquinolin-5-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-(isoquinolin-5-ylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-(isoquinolin-5-ylcarbamoylamino)propanoic acid is O=C(Nc1cccc2cnccc12)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-3-hydroxy-2-(isoquinolin-5-ylcarbamoylamino)propanoic acid?
The InChIKey is BPMZPEFOPLSRJC-NSHDSACASA-N. The full InChI is InChI=1S/C13H13N3O4/c17-7-11(12(18)19)16-13(20)15-10-3-1-2-8-6-14-5-4-9(8)10/h1-6,11,17H,7H2,(H,18,19)(H2,15,16,20)/t11-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-(isoquinolin-5-ylcarbamoylamino)propanoic acid?
(2S)-3-hydroxy-2-(isoquinolin-5-ylcarbamoylamino)propanoic acid has a molecular weight of 275.26 g/mol, XLogP of 0.80, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-(isoquinolin-5-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 61204121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).