(2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid

C21H19NO6 — CID 6569377

IUPAC(2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid
SMILESCc1c(CC(=O)N[C@H](C(=O)O)c2ccccc2)c(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C21H19NO6/c1-11-14-8-9-16(23)12(2)19(14)28-21(27)15(11)10-17(24)22-18(20(25)26)13-6-4-3-5-7-13/h3-9,18,23H,10H2,1-2H3,(H,22,24)(H,25,26)/t18-/m0/s1
InChIKeyZGWLUQXBQKFZEQ-SFHVURJKSA-N
MW381.38 g/mol
LogP2.60
Rot. Bonds5

About (2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid

(2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid (PubChem CID 6569377) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is (2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid
PubChem CID6569377
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name(2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid
SMILESCc1c(CC(=O)N[C@H](C(=O)O)c2ccccc2)c(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C21H19NO6/c1-11-14-8-9-16(23)12(2)19(14)28-21(27)15(11)10-17(24)22-18(20(25)26)13-6-4-3-5-7-13/h3-9,18,23H,10H2,1-2H3,(H,22,24)(H,25,26)/t18-/m0/s1
InChIKeyZGWLUQXBQKFZEQ-SFHVURJKSA-N
XLogP2.60
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 52.60
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)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid
CID 5417157
2-phenyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]acetic acid
CID 4594138
2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 6229318
(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-2-phenylacetic acid
CID 6568880
(2S,3R)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-methylpentanoic acid
CID 6351665
2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid
CID 4303543
2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-(4-hydroxyphenyl)acetic acid
CID 3819030
2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 6070525
(2R)-2-[[2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-2-phenylacetic acid
CID 6352026
(2R)-2-[[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]-2-phenylacetic acid
CID 6353187
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid
CID 5498524
2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 5200064

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid (CID 6569377) is (2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid is Cc1c(CC(=O)N[C@H](C(=O)O)c2ccccc2)c(=O)oc2c(C)c(O)ccc12.
What is the InChIKey of (2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid?
The InChIKey is ZGWLUQXBQKFZEQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19NO6/c1-11-14-8-9-16(23)12(2)19(14)28-21(27)15(11)10-17(24)22-18(20(25)26)13-6-4-3-5-7-13/h3-9,18,23H,10H2,1-2H3,(H,22,24)(H,25,26)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid?
(2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid has a molecular weight of 381.38 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 6569377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).