(6-methoxy-1-methyl-2-sulfanylidenequinolin-4-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

C29H28N2O5S — CID 102488789

IUPAC(6-methoxy-1-methyl-2-sulfanylidenequinolin-4-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOc1ccc2c(c1)c(COC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)cc(=S)n2C
InChIInChI=1S/C29H28N2O5S/c1-31-26-14-13-23(34-2)17-24(26)22(16-27(31)37)19-35-28(32)25(15-20-9-5-3-6-10-20)30-29(33)36-18-21-11-7-4-8-12-21/h3-14,16-17,25H,15,18-19H2,1-2H3,(H,30,33)/t25-/m0/s1
InChIKeyDMUNPYARJRXQNC-VWLOTQADSA-N
MW516.62 g/mol
LogP5.50
Rot. Bonds9

About (6-methoxy-1-methyl-2-sulfanylidenequinolin-4-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

(6-methoxy-1-methyl-2-sulfanylidenequinolin-4-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 102488789) has the molecular formula C29H28N2O5S and a molecular weight of 516.62 g/mol. Its IUPAC name is (6-methoxy-1-methyl-2-sulfanylidenequinolin-4-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(6-methoxy-1-methyl-2-sulfanylidenequinolin-4-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID102488789
Molecular FormulaC29H28N2O5S
Molecular Weight516.62 g/mol
Exact Mass516.17
IUPAC Name(6-methoxy-1-methyl-2-sulfanylidenequinolin-4-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOc1ccc2c(c1)c(COC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)cc(=S)n2C
InChIInChI=1S/C29H28N2O5S/c1-31-26-14-13-23(34-2)17-24(26)22(16-27(31)37)19-35-28(32)25(15-20-9-5-3-6-10-20)30-29(33)36-18-21-11-7-4-8-12-21/h3-14,16-17,25H,15,18-19H2,1-2H3,(H,30,33)/t25-/m0/s1
InChIKeyDMUNPYARJRXQNC-VWLOTQADSA-N
XLogP5.50
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-[5-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;ethane
CID 145381649
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 16564846
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 55935826
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
methyl (2S)-3-[4-[3-(4-methoxyphenoxy)phenoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 135082555
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 51341624
benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10412664

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-1-methyl-2-sulfanylidenequinolin-4-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of (6-methoxy-1-methyl-2-sulfanylidenequinolin-4-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (CID 102488789) is (6-methoxy-1-methyl-2-sulfanylidenequinolin-4-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (6-methoxy-1-methyl-2-sulfanylidenequinolin-4-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for (6-methoxy-1-methyl-2-sulfanylidenequinolin-4-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is COc1ccc2c(c1)c(COC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)cc(=S)n2C.
What is the InChIKey of (6-methoxy-1-methyl-2-sulfanylidenequinolin-4-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is DMUNPYARJRXQNC-VWLOTQADSA-N. The full InChI is InChI=1S/C29H28N2O5S/c1-31-26-14-13-23(34-2)17-24(26)22(16-27(31)37)19-35-28(32)25(15-20-9-5-3-6-10-20)30-29(33)36-18-21-11-7-4-8-12-21/h3-14,16-17,25H,15,18-19H2,1-2H3,(H,30,33)/t25-/m0/s1.
What are the key properties of (6-methoxy-1-methyl-2-sulfanylidenequinolin-4-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
(6-methoxy-1-methyl-2-sulfanylidenequinolin-4-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 516.62 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-1-methyl-2-sulfanylidenequinolin-4-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 102488789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).