2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid

C19H23NO6 — CID 5200064

IUPAC2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
SMILESCCCC(NC(=O)Cc1c(C)c2ccc(OC)c(C)c2oc1=O)C(=O)O
InChIInChI=1S/C19H23NO6/c1-5-6-14(18(22)23)20-16(21)9-13-10(2)12-7-8-15(25-4)11(3)17(12)26-19(13)24/h7-8,14H,5-6,9H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyNZHMWCAONPJEIE-UHFFFAOYSA-N
MW361.39 g/mol
LogP2.33
Rot. Bonds7

About 2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid

2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid (PubChem CID 5200064) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is 2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
PubChem CID5200064
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
SMILESCCCC(NC(=O)Cc1c(C)c2ccc(OC)c(C)c2oc1=O)C(=O)O
InChIInChI=1S/C19H23NO6/c1-5-6-14(18(22)23)20-16(21)9-13-10(2)12-7-8-15(25-4)11(3)17(12)26-19(13)24/h7-8,14H,5-6,9H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyNZHMWCAONPJEIE-UHFFFAOYSA-N
XLogP2.33
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 4204072
(2R)-2-[[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 907922
(2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid
CID 5417157
2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 3840173
2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid
CID 3827747
3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid
CID 4837747
2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 4964837
methyl 4-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]benzoate
CID 4900058
N-[(4-chlorophenyl)methyl]-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide
CID 4913962
N-(1,3-benzodioxol-5-yl)-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide
CID 4897686
(2S)-2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]pentanoic acid
CID 107564593
methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
CID 907353

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid?
The IUPAC name of 2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid (CID 5200064) is 2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for 2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid is CCCC(NC(=O)Cc1c(C)c2ccc(OC)c(C)c2oc1=O)C(=O)O.
What is the InChIKey of 2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid?
The InChIKey is NZHMWCAONPJEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6/c1-5-6-14(18(22)23)20-16(21)9-13-10(2)12-7-8-15(25-4)11(3)17(12)26-19(13)24/h7-8,14H,5-6,9H2,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid?
2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid has a molecular weight of 361.39 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 5200064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).