3-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid

C13H13NO5 — CID 43466420

IUPAC3-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C13H13NO5/c15-9-1-2-10-8(7-14-4-3-12(16)17)5-13(18)19-11(10)6-9/h1-2,5-6,14-15H,3-4,7H2,(H,16,17)
InChIKeyIRRYDNTWERXOPU-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.06
Rot. Bonds5

About 3-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid

3-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid (PubChem CID 43466420) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is 3-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
PubChem CID43466420
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name3-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C13H13NO5/c15-9-1-2-10-8(7-14-4-3-12(16)17)5-13(18)19-11(10)6-9/h1-2,5-6,14-15H,3-4,7H2,(H,16,17)
InChIKeyIRRYDNTWERXOPU-UHFFFAOYSA-N
XLogP1.06
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
CID 60987026
(2S)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
CID 83193373
(2R)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
CID 83195243
3-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]propanoate
CID 6954108
5-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]pentylcarbamic acid
CID 87148125
4-(bromomethyl)-7-hydroxychromen-2-one
CID 5465897
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
methyl 5-(7-hydroxy-2-oxochromen-4-yl)-4-oxopentanoate
CID 158000063
(2S)-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexanoic acid
CID 6351511
tert-butyl N-[2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]ethyl]carbamate
CID 86625974
methyl N-[[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]methyl]carbamate
CID 59445812
2-(7-hydroxy-2-oxochromen-4-yl)-N-[2-[(2-methylpropan-2-yl)oxyamino]ethyl]acetamide
CID 87635198

Frequently Asked Questions

What is the IUPAC name of 3-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid?
The IUPAC name of 3-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid (CID 43466420) is 3-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid?
The canonical SMILES for 3-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid is O=C(O)CCNCc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of 3-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid?
The InChIKey is IRRYDNTWERXOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c15-9-1-2-10-8(7-14-4-3-12(16)17)5-13(18)19-11(10)6-9/h1-2,5-6,14-15H,3-4,7H2,(H,16,17).
What are the key properties of 3-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid?
3-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid has a molecular weight of 263.25 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid is sourced from PubChem (CID 43466420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).