(2-oxo-4-propylchromen-7-yl) 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C27H31NO6S — CID 4908796

IUPAC(2-oxo-4-propylchromen-7-yl) 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCc1cc(=O)oc2cc(OC(=O)C(CSCc3ccccc3)NC(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C27H31NO6S/c1-5-9-19-14-24(29)33-23-15-20(12-13-21(19)23)32-25(30)22(28-26(31)34-27(2,3)4)17-35-16-18-10-7-6-8-11-18/h6-8,10-15,22H,5,9,16-17H2,1-4H3,(H,28,31)
InChIKeyJBIALFLQWYDSJB-UHFFFAOYSA-N
MW497.61 g/mol
LogP5.48
Rot. Bonds9

About (2-oxo-4-propylchromen-7-yl) 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(2-oxo-4-propylchromen-7-yl) 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 4908796) has the molecular formula C27H31NO6S and a molecular weight of 497.61 g/mol. Its IUPAC name is (2-oxo-4-propylchromen-7-yl) 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name(2-oxo-4-propylchromen-7-yl) 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID4908796
Molecular FormulaC27H31NO6S
Molecular Weight497.61 g/mol
Exact Mass497.19
IUPAC Name(2-oxo-4-propylchromen-7-yl) 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCc1cc(=O)oc2cc(OC(=O)C(CSCc3ccccc3)NC(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C27H31NO6S/c1-5-9-19-14-24(29)33-23-15-20(12-13-21(19)23)32-25(30)22(28-26(31)34-27(2,3)4)17-35-16-18-10-7-6-8-11-18/h6-8,10-15,22H,5,9,16-17H2,1-4H3,(H,28,31)
InChIKeyJBIALFLQWYDSJB-UHFFFAOYSA-N
XLogP5.48
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-4-propylchromen-7-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 3745168
(4-butyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)butanoate
CID 3722979
(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 5221871
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
(2-oxo-4-propylchromen-7-yl) 2-chlorobenzoate
CID 2730629
(8-methyl-2-oxo-4-propylchromen-7-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 6568126
[2-oxo-4-(trifluoromethyl)chromen-7-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanoate
CID 2295438
(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 3447835
(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 3769927
(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 44664455
[4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)hexanoate
CID 4318244
(2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3792783

Frequently Asked Questions

What is the IUPAC name of (2-oxo-4-propylchromen-7-yl) 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of (2-oxo-4-propylchromen-7-yl) 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 4908796) is (2-oxo-4-propylchromen-7-yl) 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for (2-oxo-4-propylchromen-7-yl) 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for (2-oxo-4-propylchromen-7-yl) 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCCc1cc(=O)oc2cc(OC(=O)C(CSCc3ccccc3)NC(=O)OC(C)(C)C)ccc12.
What is the InChIKey of (2-oxo-4-propylchromen-7-yl) 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is JBIALFLQWYDSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO6S/c1-5-9-19-14-24(29)33-23-15-20(12-13-21(19)23)32-25(30)22(28-26(31)34-27(2,3)4)17-35-16-18-10-7-6-8-11-18/h6-8,10-15,22H,5,9,16-17H2,1-4H3,(H,28,31).
What are the key properties of (2-oxo-4-propylchromen-7-yl) 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
(2-oxo-4-propylchromen-7-yl) 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 497.61 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-4-propylchromen-7-yl) 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 4908796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).