methyl (2S)-2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-phenylpropanoate

C18H18ClNO4S — CID 2576698

IUPACmethyl (2S)-2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C18H18ClNO4S/c1-24-18(23)13(11-12-5-3-2-4-6-12)20-17(22)10-7-14(21)15-8-9-16(19)25-15/h2-6,8-9,13H,7,10-11H2,1H3,(H,20,22)/t13-/m0/s1
InChIKeyMIGMTRSFAQMTIR-ZDUSSCGKSA-N
MW379.87 g/mol
LogP3.26
Rot. Bonds8

About methyl (2S)-2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-phenylpropanoate (PubChem CID 2576698) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-phenylpropanoate
PubChem CID2576698
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Namemethyl (2S)-2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C18H18ClNO4S/c1-24-18(23)13(11-12-5-3-2-4-6-12)20-17(22)10-7-14(21)15-8-9-16(19)25-15/h2-6,8-9,13H,7,10-11H2,1H3,(H,20,22)/t13-/m0/s1
InChIKeyMIGMTRSFAQMTIR-ZDUSSCGKSA-N
XLogP3.26
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate
CID 139079472
4-(5-chlorothiophen-2-yl)-4-oxo-N-(1-phenylethyl)butanamide
CID 46652279
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
methyl (2R)-2-(4-hydroxybutanoylamino)-3-phenylpropanoate
CID 170714633
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
(2S)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 41250495
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate
CID 79198729
methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 7326220
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-phenylpropanoate
CID 18104502
methyl (2S)-2-(pent-4-ynoylamino)-3-phenylpropanoate
CID 101205649

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-phenylpropanoate (CID 2576698) is methyl (2S)-2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)c1ccc(Cl)s1.
What is the InChIKey of methyl (2S)-2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-phenylpropanoate?
The InChIKey is MIGMTRSFAQMTIR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c1-24-18(23)13(11-12-5-3-2-4-6-12)20-17(22)10-7-14(21)15-8-9-16(19)25-15/h2-6,8-9,13H,7,10-11H2,1H3,(H,20,22)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-phenylpropanoate has a molecular weight of 379.87 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 2576698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).