(2R)-2-[[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid

C18H21NO6 — CID 907922

IUPAC(2R)-2-[[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
SMILESCCC[C@@H](NC(=O)Cc1c(C)c2ccc(OC)cc2oc1=O)C(=O)O
InChIInChI=1S/C18H21NO6/c1-4-5-14(17(21)22)19-16(20)9-13-10(2)12-7-6-11(24-3)8-15(12)25-18(13)23/h6-8,14H,4-5,9H2,1-3H3,(H,19,20)(H,21,22)/t14-/m1/s1
InChIKeyTXSCKDLLSQXEJO-CQSZACIVSA-N
MW347.37 g/mol
LogP2.02
Rot. Bonds7

About (2R)-2-[[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid

(2R)-2-[[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid (PubChem CID 907922) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is (2R)-2-[[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
PubChem CID907922
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name(2R)-2-[[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
SMILESCCC[C@@H](NC(=O)Cc1c(C)c2ccc(OC)cc2oc1=O)C(=O)O
InChIInChI=1S/C18H21NO6/c1-4-5-14(17(21)22)19-16(20)9-13-10(2)12-7-6-11(24-3)8-15(12)25-18(13)23/h6-8,14H,4-5,9H2,1-3H3,(H,19,20)(H,21,22)/t14-/m1/s1
InChIKeyTXSCKDLLSQXEJO-CQSZACIVSA-N
XLogP2.02
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.02
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]pentanoic acid
CID 5200064
(2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid
CID 907925
2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid
CID 3827747
N-(2-hydroxy-2-phenylethyl)-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 4838654
N-(2,4-dimethoxyphenyl)-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 4893034
(2R)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoate
CID 7086444
(2S,3R)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 5417125
(2S)-5-(carbamoylamino)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 6851182
2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 4204072
(2S)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
CID 5417121
2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid
CID 3836885
2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanedioic acid
CID 71949431

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid?
The IUPAC name of (2R)-2-[[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid (CID 907922) is (2R)-2-[[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-2-[[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for (2R)-2-[[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid is CCC[C@@H](NC(=O)Cc1c(C)c2ccc(OC)cc2oc1=O)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid?
The InChIKey is TXSCKDLLSQXEJO-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21NO6/c1-4-5-14(17(21)22)19-16(20)9-13-10(2)12-7-6-11(24-3)8-15(12)25-18(13)23/h6-8,14H,4-5,9H2,1-3H3,(H,19,20)(H,21,22)/t14-/m1/s1.
What are the key properties of (2R)-2-[[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid?
(2R)-2-[[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid has a molecular weight of 347.37 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 907922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).