(5-chlorothiophen-2-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate

C19H22ClNO5S — CID 55926629

IUPAC(5-chlorothiophen-2-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)OCc2ccc(Cl)s2)C(C)C)c1
InChIInChI=1S/C19H22ClNO5S/c1-11(2)17(19(23)26-10-15-5-6-16(20)27-15)21-18(22)12-7-13(24-3)9-14(8-12)25-4/h5-9,11,17H,10H2,1-4H3,(H,21,22)/t17-/m0/s1
InChIKeyNJARVIOCOBMAGJ-KRWDZBQOSA-N
MW411.91 g/mol
LogP3.92
Rot. Bonds8

About (5-chlorothiophen-2-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate

(5-chlorothiophen-2-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 55926629) has the molecular formula C19H22ClNO5S and a molecular weight of 411.91 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID55926629
Molecular FormulaC19H22ClNO5S
Molecular Weight411.91 g/mol
Exact Mass411.09
IUPAC Name(5-chlorothiophen-2-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)OCc2ccc(Cl)s2)C(C)C)c1
InChIInChI=1S/C19H22ClNO5S/c1-11(2)17(19(23)26-10-15-5-6-16(20)27-15)21-18(22)12-7-13(24-3)9-14(8-12)25-4/h5-9,11,17H,10H2,1-4H3,(H,21,22)/t17-/m0/s1
InChIKeyNJARVIOCOBMAGJ-KRWDZBQOSA-N
XLogP3.92
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5-chlorothiophen-2-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55925620
(4-methoxyphenyl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 16577363
1,3-benzothiazol-2-ylmethyl (2R)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 51510328
2-methylprop-2-enyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 42161531
[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 32738915
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55925735
[2-(4-methylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55306175
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55306241
2-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid
CID 119359079
(3-oxobenzo[f]chromen-1-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 51898667
(7-acetamido-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55306248
N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 75440136

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (5-chlorothiophen-2-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate (CID 55926629) is (5-chlorothiophen-2-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (5-chlorothiophen-2-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (5-chlorothiophen-2-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate is COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCc2ccc(Cl)s2)C(C)C)c1.
What is the InChIKey of (5-chlorothiophen-2-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is NJARVIOCOBMAGJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22ClNO5S/c1-11(2)17(19(23)26-10-15-5-6-16(20)27-15)21-18(22)12-7-13(24-3)9-14(8-12)25-4/h5-9,11,17H,10H2,1-4H3,(H,21,22)/t17-/m0/s1.
What are the key properties of (5-chlorothiophen-2-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
(5-chlorothiophen-2-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 411.91 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55926629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).