(2S)-2-amino-3-(7-hydroxy-2-oxo-3,4-dihydrochromen-4-yl)propanoic acid

C12H13NO5 — CID 138638253

IUPAC(2S)-2-amino-3-(7-hydroxy-2-oxo-3,4-dihydrochromen-4-yl)propanoic acid
SMILESN[C@@H](CC1CC(=O)Oc2cc(O)ccc21)C(=O)O
InChIInChI=1S/C12H13NO5/c13-9(12(16)17)3-6-4-11(15)18-10-5-7(14)1-2-8(6)10/h1-2,5-6,9,14H,3-4,13H2,(H,16,17)/t6?,9-/m0/s1
InChIKeyDCCCIGCWPUTXBS-HSOSERFQSA-N
MW251.24 g/mol
LogP0.59
Rot. Bonds3

About (2S)-2-amino-3-(7-hydroxy-2-oxo-3,4-dihydrochromen-4-yl)propanoic acid

(2S)-2-amino-3-(7-hydroxy-2-oxo-3,4-dihydrochromen-4-yl)propanoic acid (PubChem CID 138638253) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is (2S)-2-amino-3-(7-hydroxy-2-oxo-3,4-dihydrochromen-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(7-hydroxy-2-oxo-3,4-dihydrochromen-4-yl)propanoic acid
PubChem CID138638253
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name(2S)-2-amino-3-(7-hydroxy-2-oxo-3,4-dihydrochromen-4-yl)propanoic acid
SMILESN[C@@H](CC1CC(=O)Oc2cc(O)ccc21)C(=O)O
InChIInChI=1S/C12H13NO5/c13-9(12(16)17)3-6-4-11(15)18-10-5-7(14)1-2-8(6)10/h1-2,5-6,9,14H,3-4,13H2,(H,16,17)/t6?,9-/m0/s1
InChIKeyDCCCIGCWPUTXBS-HSOSERFQSA-N
XLogP0.59
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(7-hydroxy-2-oxo-3,4-dihydrochromen-4-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(7-hydroxy-2-oxo-3,4-dihydrochromen-4-yl)propanoic acid (CID 138638253) is (2S)-2-amino-3-(7-hydroxy-2-oxo-3,4-dihydrochromen-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(7-hydroxy-2-oxo-3,4-dihydrochromen-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(7-hydroxy-2-oxo-3,4-dihydrochromen-4-yl)propanoic acid is N[C@@H](CC1CC(=O)Oc2cc(O)ccc21)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(7-hydroxy-2-oxo-3,4-dihydrochromen-4-yl)propanoic acid?
The InChIKey is DCCCIGCWPUTXBS-HSOSERFQSA-N. The full InChI is InChI=1S/C12H13NO5/c13-9(12(16)17)3-6-4-11(15)18-10-5-7(14)1-2-8(6)10/h1-2,5-6,9,14H,3-4,13H2,(H,16,17)/t6?,9-/m0/s1.
What are the key properties of (2S)-2-amino-3-(7-hydroxy-2-oxo-3,4-dihydrochromen-4-yl)propanoic acid?
(2S)-2-amino-3-(7-hydroxy-2-oxo-3,4-dihydrochromen-4-yl)propanoic acid has a molecular weight of 251.24 g/mol, XLogP of 0.59, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(7-hydroxy-2-oxo-3,4-dihydrochromen-4-yl)propanoic acid is sourced from PubChem (CID 138638253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).