(2S)-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]propanoic acid

C19H15NO5 — CID 7095122

IUPAC(2S)-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1)C(=O)O
InChIInChI=1S/C19H15NO5/c1-11(18(22)23)20-17(21)14-7-4-6-12(9-14)15-10-13-5-2-3-8-16(13)25-19(15)24/h2-11H,1H3,(H,20,21)(H,22,23)/t11-/m0/s1
InChIKeyKUSAKFMNZBMDEJ-NSHDSACASA-N
MW337.33 g/mol
LogP2.66
Rot. Bonds4

About (2S)-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]propanoic acid

(2S)-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]propanoic acid (PubChem CID 7095122) has the molecular formula C19H15NO5 and a molecular weight of 337.33 g/mol. Its IUPAC name is (2S)-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]propanoic acid
PubChem CID7095122
Molecular FormulaC19H15NO5
Molecular Weight337.33 g/mol
Exact Mass337.10
IUPAC Name(2S)-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1)C(=O)O
InChIInChI=1S/C19H15NO5/c1-11(18(22)23)20-17(21)14-7-4-6-12(9-14)15-10-13-5-2-3-8-16(13)25-19(15)24/h2-11H,1H3,(H,20,21)(H,22,23)/t11-/m0/s1
InChIKeyKUSAKFMNZBMDEJ-NSHDSACASA-N
XLogP2.66
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoic acid
CID 4839243
3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]pentanoic acid
CID 4838410
(2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate
CID 7094528
N-[1-(1-adamantyl)ethyl]-3-(2-oxochromen-3-yl)benzamide
CID 3929937
3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide
CID 3790128
4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid
CID 28675540
N-(4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 4237295
methyl 4-methylsulfanyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate
CID 110210068
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3659488
3-phenylchromen-2-one;hydrochloride
CID 141206894
N-(3-chloro-4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 5114053
3-(2-oxochromen-3-yl)-N-[2-(trifluoromethyl)phenyl]benzamide
CID 4519459

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]propanoic acid (CID 7095122) is (2S)-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]propanoic acid is C[C@H](NC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]propanoic acid?
The InChIKey is KUSAKFMNZBMDEJ-NSHDSACASA-N. The full InChI is InChI=1S/C19H15NO5/c1-11(18(22)23)20-17(21)14-7-4-6-12(9-14)15-10-13-5-2-3-8-16(13)25-19(15)24/h2-11H,1H3,(H,20,21)(H,22,23)/t11-/m0/s1.
What are the key properties of (2S)-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]propanoic acid?
(2S)-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]propanoic acid has a molecular weight of 337.33 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 7095122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).