(2R)-3-benzylsulfanyl-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoic acid

C23H23NO6S — CID 6851200

IUPAC(2R)-3-benzylsulfanyl-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
SMILESCc1c(CCC(=O)N[C@@H](CSCc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C23H23NO6S/c1-14-17-8-7-16(25)11-20(17)30-23(29)18(14)9-10-21(26)24-19(22(27)28)13-31-12-15-5-3-2-4-6-15/h2-8,11,19,25H,9-10,12-13H2,1H3,(H,24,26)(H,27,28)/t19-/m0/s1
InChIKeyDHRLAKWEJWTYGV-IBGZPJMESA-N
MW441.51 g/mol
LogP3.24
Rot. Bonds9

About (2R)-3-benzylsulfanyl-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoic acid

(2R)-3-benzylsulfanyl-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoic acid (PubChem CID 6851200) has the molecular formula C23H23NO6S and a molecular weight of 441.51 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-benzylsulfanyl-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
PubChem CID6851200
Molecular FormulaC23H23NO6S
Molecular Weight441.51 g/mol
Exact Mass441.12
IUPAC Name(2R)-3-benzylsulfanyl-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
SMILESCc1c(CCC(=O)N[C@@H](CSCc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C23H23NO6S/c1-14-17-8-7-16(25)11-20(17)30-23(29)18(14)9-10-21(26)24-19(22(27)28)13-31-12-15-5-3-2-4-6-15/h2-8,11,19,25H,9-10,12-13H2,1H3,(H,24,26)(H,27,28)/t19-/m0/s1
InChIKeyDHRLAKWEJWTYGV-IBGZPJMESA-N
XLogP3.24
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-2-phenylacetic acid
CID 6568880
(2S)-5-(carbamoylamino)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]pentanoic acid
CID 6851429
(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoate
CID 7086901
3-phenyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 3848769
2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]acetic acid
CID 5417130
3-benzylsulfanyl-2-[2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoylamino]propanoic acid
CID 73399849
3-methylsulfanyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 3777099
(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-phenylpropanoic acid
CID 6851436
3-benzylsulfanyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid
CID 3518791
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-phenylethyl)acetamide
CID 6229314
(2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid
CID 907925
7-hydroxy-3-[(7-hydroxy-4-methyl-2-oxochromen-3-yl)methyl]-4-methylchromen-2-one
CID 10473941

Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzylsulfanyl-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoic acid?
The IUPAC name of (2R)-3-benzylsulfanyl-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoic acid (CID 6851200) is (2R)-3-benzylsulfanyl-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoic acid.
What is the SMILES notation for (2R)-3-benzylsulfanyl-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoic acid?
The canonical SMILES for (2R)-3-benzylsulfanyl-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoic acid is Cc1c(CCC(=O)N[C@@H](CSCc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12.
What is the InChIKey of (2R)-3-benzylsulfanyl-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoic acid?
The InChIKey is DHRLAKWEJWTYGV-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23NO6S/c1-14-17-8-7-16(25)11-20(17)30-23(29)18(14)9-10-21(26)24-19(22(27)28)13-31-12-15-5-3-2-4-6-15/h2-8,11,19,25H,9-10,12-13H2,1H3,(H,24,26)(H,27,28)/t19-/m0/s1.
What are the key properties of (2R)-3-benzylsulfanyl-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoic acid?
(2R)-3-benzylsulfanyl-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoic acid has a molecular weight of 441.51 g/mol, XLogP of 3.24, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzylsulfanyl-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 6851200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).