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

C20H25NO6 — CID 6351665

IUPAC(2S,3R)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)CCc1c(C)c2ccc(O)c(C)c2oc1=O)C(=O)O
InChIInChI=1S/C20H25NO6/c1-5-10(2)17(19(24)25)21-16(23)9-7-14-11(3)13-6-8-15(22)12(4)18(13)27-20(14)26/h6,8,10,17,22H,5,7,9H2,1-4H3,(H,21,23)(H,24,25)/t10-,17+/m1/s1
InChIKeyBMUZWICCRQHOTG-QGHHPUGFSA-N
MW375.42 g/mol
LogP2.66
Rot. Bonds7

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

(2S,3R)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-methylpentanoic acid (PubChem CID 6351665) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is (2S,3R)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-methylpentanoic acid
PubChem CID6351665
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Name(2S,3R)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)CCc1c(C)c2ccc(O)c(C)c2oc1=O)C(=O)O
InChIInChI=1S/C20H25NO6/c1-5-10(2)17(19(24)25)21-16(23)9-7-14-11(3)13-6-8-15(22)12(4)18(13)27-20(14)26/h6,8,10,17,22H,5,7,9H2,1-4H3,(H,21,23)(H,24,25)/t10-,17+/m1/s1
InChIKeyBMUZWICCRQHOTG-QGHHPUGFSA-N
XLogP2.66
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3R)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 5417153
(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-phenylpropanoic acid
CID 6851436
2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylpentanoic acid
CID 3264368
2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 3840173
ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate
CID 5417098
(2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid
CID 5417157
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
(2S,3R)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 5417125
3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3828683
3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide
CID 6225415

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3R)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-methylpentanoic acid (CID 6351665) is (2S,3R)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3R)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3R)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-methylpentanoic acid is CC[C@@H](C)[C@H](NC(=O)CCc1c(C)c2ccc(O)c(C)c2oc1=O)C(=O)O.
What is the InChIKey of (2S,3R)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-methylpentanoic acid?
The InChIKey is BMUZWICCRQHOTG-QGHHPUGFSA-N. The full InChI is InChI=1S/C20H25NO6/c1-5-10(2)17(19(24)25)21-16(23)9-7-14-11(3)13-6-8-15(22)12(4)18(13)27-20(14)26/h6,8,10,17,22H,5,7,9H2,1-4H3,(H,21,23)(H,24,25)/t10-,17+/m1/s1.
What are the key properties of (2S,3R)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-methylpentanoic acid?
(2S,3R)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-methylpentanoic acid has a molecular weight of 375.42 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 6351665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).