(2S)-2-amino-3-(7-amino-2-oxochromen-4-yl)propanoic acid

C12H12N2O4 — CID 88589779

IUPAC(2S)-2-amino-3-(7-amino-2-oxochromen-4-yl)propanoic acid
SMILESNc1ccc2c(C[C@H](N)C(=O)O)cc(=O)oc2c1
InChIInChI=1S/C12H12N2O4/c13-7-1-2-8-6(3-9(14)12(16)17)4-11(15)18-10(8)5-7/h1-2,4-5,9H,3,13-14H2,(H,16,17)/t9-/m0/s1
InChIKeyLWBOYUBIVSOFOU-VIFPVBQESA-N
MW248.24 g/mol
LogP0.33
Rot. Bonds3

About (2S)-2-amino-3-(7-amino-2-oxochromen-4-yl)propanoic acid

(2S)-2-amino-3-(7-amino-2-oxochromen-4-yl)propanoic acid (PubChem CID 88589779) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is (2S)-2-amino-3-(7-amino-2-oxochromen-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(7-amino-2-oxochromen-4-yl)propanoic acid
PubChem CID88589779
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name(2S)-2-amino-3-(7-amino-2-oxochromen-4-yl)propanoic acid
SMILESNc1ccc2c(C[C@H](N)C(=O)O)cc(=O)oc2c1
InChIInChI=1S/C12H12N2O4/c13-7-1-2-8-6(3-9(14)12(16)17)4-11(15)18-10(8)5-7/h1-2,4-5,9H,3,13-14H2,(H,16,17)/t9-/m0/s1
InChIKeyLWBOYUBIVSOFOU-VIFPVBQESA-N
XLogP0.33
TPSA119.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-(6,7-dimethoxy-2-oxochromen-4-yl)propanoic acid
CID 15337094
7-amino-4-methylchromen-2-one;(2S)-2-amino-4-methylpentanoic acid
CID 87290425
7-amino-4-methylchromen-2-one;bis(2-amino-4-methylpentanoic acid)
CID 174593861
2-amino-4-(7-methoxy-2-oxochromen-4-yl)butanoic acid
CID 72791619
2-amino-4-[(7-hydroxy-2-oxochromen-4-yl)methylsulfanyl]butanoic acid
CID 60920978
(2R)-2-amino-3-(5-amino-2-chlorophenyl)propanoic acid
CID 130690220
2-amino-4-[(7-bromo-2-oxochromen-4-yl)methylsulfanyl]butanoic acid
CID 60929413
2-aminoacetic acid;7-amino-4-methylchromen-2-one;hydrochloride
CID 87630650
7-amino-4-heptadecylchromen-2-one
CID 170453027
2-amino-4-(6-fluoro-7-hydroxy-2-oxochromen-4-yl)butanoic acid
CID 102235108
7-amino-4-propan-2-ylchromen-2-one
CID 134375353
7-aminochromen-2-one;(2S)-2-aminopropanoic acid
CID 87395737

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(7-amino-2-oxochromen-4-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(7-amino-2-oxochromen-4-yl)propanoic acid (CID 88589779) is (2S)-2-amino-3-(7-amino-2-oxochromen-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(7-amino-2-oxochromen-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(7-amino-2-oxochromen-4-yl)propanoic acid is Nc1ccc2c(C[C@H](N)C(=O)O)cc(=O)oc2c1.
What is the InChIKey of (2S)-2-amino-3-(7-amino-2-oxochromen-4-yl)propanoic acid?
The InChIKey is LWBOYUBIVSOFOU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12N2O4/c13-7-1-2-8-6(3-9(14)12(16)17)4-11(15)18-10(8)5-7/h1-2,4-5,9H,3,13-14H2,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-(7-amino-2-oxochromen-4-yl)propanoic acid?
(2S)-2-amino-3-(7-amino-2-oxochromen-4-yl)propanoic acid has a molecular weight of 248.24 g/mol, XLogP of 0.33, 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-amino-2-oxochromen-4-yl)propanoic acid is sourced from PubChem (CID 88589779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).