(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid

C17H19NO6 — CID 5417153

IUPAC(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
SMILESCc1c(CCC(=O)N[C@@H](C)C(=O)O)c(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C17H19NO6/c1-8-11-4-6-13(19)9(2)15(11)24-17(23)12(8)5-7-14(20)18-10(3)16(21)22/h4,6,10,19H,5,7H2,1-3H3,(H,18,20)(H,21,22)/t10-/m0/s1
InChIKeyWHXLFNDHQHGOGO-JTQLQIEISA-N
MW333.34 g/mol
LogP1.64
Rot. Bonds5

About (2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid

(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid (PubChem CID 5417153) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is (2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
PubChem CID5417153
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
SMILESCc1c(CCC(=O)N[C@@H](C)C(=O)O)c(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C17H19NO6/c1-8-11-4-6-13(19)9(2)15(11)24-17(23)12(8)5-7-14(20)18-10(3)16(21)22/h4,6,10,19H,5,7H2,1-3H3,(H,18,20)(H,21,22)/t10-/m0/s1
InChIKeyWHXLFNDHQHGOGO-JTQLQIEISA-N
XLogP1.64
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.64
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,3R)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-methylpentanoic acid
CID 6351665
2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 3840173
(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-phenylpropanoic acid
CID 6851436
(2S)-2-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 6851181
(2R)-3-(4-chlorophenyl)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 45105190
3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate
CID 6295260
3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide
CID 40825668
2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 6070525
3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide
CID 6225415
N-(4-fluorophenyl)-3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamide
CID 6225547
2-[3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 3762348
(2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid
CID 5417157

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid?
The IUPAC name of (2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid (CID 5417153) is (2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid is Cc1c(CCC(=O)N[C@@H](C)C(=O)O)c(=O)oc2c(C)c(O)ccc12.
What is the InChIKey of (2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid?
The InChIKey is WHXLFNDHQHGOGO-JTQLQIEISA-N. The full InChI is InChI=1S/C17H19NO6/c1-8-11-4-6-13(19)9(2)15(11)24-17(23)12(8)5-7-14(20)18-10(3)16(21)22/h4,6,10,19H,5,7H2,1-3H3,(H,18,20)(H,21,22)/t10-/m0/s1.
What are the key properties of (2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid?
(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid has a molecular weight of 333.34 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 5417153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).