(2R)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid

C13H13NO5 — CID 83195243

IUPAC(2R)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
SMILESC[C@@H](NCc1cc(=O)oc2cc(O)ccc12)C(=O)O
InChIInChI=1S/C13H13NO5/c1-7(13(17)18)14-6-8-4-12(16)19-11-5-9(15)2-3-10(8)11/h2-5,7,14-15H,6H2,1H3,(H,17,18)/t7-/m1/s1
InChIKeyPJKJEINHWKRFNA-SSDOTTSWSA-N
MW263.25 g/mol
LogP1.06
Rot. Bonds4

About (2R)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid

(2R)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid (PubChem CID 83195243) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is (2R)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
PubChem CID83195243
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name(2R)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
SMILESC[C@@H](NCc1cc(=O)oc2cc(O)ccc12)C(=O)O
InChIInChI=1S/C13H13NO5/c1-7(13(17)18)14-6-8-4-12(16)19-11-5-9(15)2-3-10(8)11/h2-5,7,14-15H,6H2,1H3,(H,17,18)/t7-/m1/s1
InChIKeyPJKJEINHWKRFNA-SSDOTTSWSA-N
XLogP1.06
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
CID 83193373
4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxychromen-2-one
CID 8992297
3-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
CID 43466420
(2S)-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexanoic acid
CID 6351511
4-(bromomethyl)-7-hydroxychromen-2-one
CID 5465897
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
CID 60987026
7-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]chromen-2-one
CID 112580823
5-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]pentylcarbamic acid
CID 87148125
(2S)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
CID 5417121
methyl 5-(7-hydroxy-2-oxochromen-4-yl)-4-oxopentanoate
CID 158000063
methyl N-[[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]methyl]carbamate
CID 59445812

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid?
The IUPAC name of (2R)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid (CID 83195243) is (2R)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid?
The canonical SMILES for (2R)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid is C[C@@H](NCc1cc(=O)oc2cc(O)ccc12)C(=O)O.
What is the InChIKey of (2R)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid?
The InChIKey is PJKJEINHWKRFNA-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H13NO5/c1-7(13(17)18)14-6-8-4-12(16)19-11-5-9(15)2-3-10(8)11/h2-5,7,14-15H,6H2,1H3,(H,17,18)/t7-/m1/s1.
What are the key properties of (2R)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid?
(2R)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid has a molecular weight of 263.25 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid is sourced from PubChem (CID 83195243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).