(5-chlorothiophen-2-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate

C19H22ClNO4S — CID 55925620

IUPAC(5-chlorothiophen-2-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)OCc2ccc(Cl)s2)C(C)C)cc1
InChIInChI=1S/C19H22ClNO4S/c1-4-24-14-7-5-13(6-8-14)18(22)21-17(12(2)3)19(23)25-11-15-9-10-16(20)26-15/h5-10,12,17H,4,11H2,1-3H3,(H,21,22)/t17-/m0/s1
InChIKeyGOTMXVAEQGVJES-KRWDZBQOSA-N
MW395.91 g/mol
LogP4.30
Rot. Bonds8

About (5-chlorothiophen-2-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate

(5-chlorothiophen-2-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 55925620) has the molecular formula C19H22ClNO4S and a molecular weight of 395.91 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID55925620
Molecular FormulaC19H22ClNO4S
Molecular Weight395.91 g/mol
Exact Mass395.10
IUPAC Name(5-chlorothiophen-2-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)OCc2ccc(Cl)s2)C(C)C)cc1
InChIInChI=1S/C19H22ClNO4S/c1-4-24-14-7-5-13(6-8-14)18(22)21-17(12(2)3)19(23)25-11-15-9-10-16(20)26-15/h5-10,12,17H,4,11H2,1-3H3,(H,21,22)/t17-/m0/s1
InChIKeyGOTMXVAEQGVJES-KRWDZBQOSA-N
XLogP4.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5-chlorothiophen-2-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

(5-chlorothiophen-2-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55926629
(2-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305874
(2-acetamido-1,3-thiazol-4-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55936404
[2-(carbamoylamino)-2-oxoethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7567179
1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55937071
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-4-ethoxybenzamide
CID 77039288
4-ethoxy-N-[1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51148985
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7567266
N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 46527259
4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 119503972
4-ethoxy-N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 78856899
(2S)-2-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119943039

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (5-chlorothiophen-2-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate (CID 55925620) is (5-chlorothiophen-2-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (5-chlorothiophen-2-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (5-chlorothiophen-2-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate is CCOc1ccc(C(=O)N[C@H](C(=O)OCc2ccc(Cl)s2)C(C)C)cc1.
What is the InChIKey of (5-chlorothiophen-2-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is GOTMXVAEQGVJES-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22ClNO4S/c1-4-24-14-7-5-13(6-8-14)18(22)21-17(12(2)3)19(23)25-11-15-9-10-16(20)26-15/h5-10,12,17H,4,11H2,1-3H3,(H,21,22)/t17-/m0/s1.
What are the key properties of (5-chlorothiophen-2-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
(5-chlorothiophen-2-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 395.91 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55925620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).