(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-2-phenylacetic acid

C21H19NO6 — CID 6568880

IUPAC(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-2-phenylacetic acid
SMILESCc1c(CCC(=O)N[C@H](C(=O)O)c2ccccc2)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C21H19NO6/c1-12-15-8-7-14(23)11-17(15)28-21(27)16(12)9-10-18(24)22-19(20(25)26)13-5-3-2-4-6-13/h2-8,11,19,23H,9-10H2,1H3,(H,22,24)(H,25,26)/t19-/m0/s1
InChIKeySENWQXATZZWXQH-IBGZPJMESA-N
MW381.38 g/mol
LogP2.68
Rot. Bonds6

About (2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-2-phenylacetic acid

(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-2-phenylacetic acid (PubChem CID 6568880) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is (2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-2-phenylacetic acid
PubChem CID6568880
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-2-phenylacetic acid
SMILESCc1c(CCC(=O)N[C@H](C(=O)O)c2ccccc2)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C21H19NO6/c1-12-15-8-7-14(23)11-17(15)28-21(27)16(12)9-10-18(24)22-19(20(25)26)13-5-3-2-4-6-13/h2-8,11,19,23H,9-10H2,1H3,(H,22,24)(H,25,26)/t19-/m0/s1
InChIKeySENWQXATZZWXQH-IBGZPJMESA-N
XLogP2.68
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 52.68
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

(2R)-3-benzylsulfanyl-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 6851200
(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoate
CID 7086901
2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]acetic acid
CID 5417130
(2S)-5-(carbamoylamino)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]pentanoic acid
CID 6851429
5-(7-hydroxy-4-methyl-2-oxochromen-3-yl)pentanoic acid
CID 174692829
(2S)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
CID 5417121
(2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid
CID 907925
(2S,3R)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 5417125
2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-(4-hydroxyphenyl)acetic acid
CID 3819030
7-hydroxy-3-[(7-hydroxy-4-methyl-2-oxochromen-3-yl)methyl]-4-methylchromen-2-one
CID 10473941
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-phenylethyl)acetamide
CID 6229314
(2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid
CID 6569377

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-2-phenylacetic acid (CID 6568880) is (2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-2-phenylacetic acid is Cc1c(CCC(=O)N[C@H](C(=O)O)c2ccccc2)c(=O)oc2cc(O)ccc12.
What is the InChIKey of (2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-2-phenylacetic acid?
The InChIKey is SENWQXATZZWXQH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19NO6/c1-12-15-8-7-14(23)11-17(15)28-21(27)16(12)9-10-18(24)22-19(20(25)26)13-5-3-2-4-6-13/h2-8,11,19,23H,9-10H2,1H3,(H,22,24)(H,25,26)/t19-/m0/s1.
What are the key properties of (2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-2-phenylacetic acid?
(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-2-phenylacetic acid has a molecular weight of 381.38 g/mol, XLogP of 2.68, 6 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-methyl-2-oxochromen-3-yl)propanoylamino]-2-phenylacetic acid is sourced from PubChem (CID 6568880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).