methyl (2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-hydroxypropanoate

C12H17NO4S — CID 93038369

IUPACmethyl (2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-hydroxypropanoate
SMILESCCc1cc(C(=O)N[C@@H](CO)C(=O)OC)sc1C
InChIInChI=1S/C12H17NO4S/c1-4-8-5-10(18-7(8)2)11(15)13-9(6-14)12(16)17-3/h5,9,14H,4,6H2,1-3H3,(H,13,15)/t9-/m0/s1
InChIKeyNCASEPRQFCNNPZ-VIFPVBQESA-N
MW271.34 g/mol
LogP0.88
Rot. Bonds5

About methyl (2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-hydroxypropanoate

methyl (2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-hydroxypropanoate (PubChem CID 93038369) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is methyl (2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-hydroxypropanoate
PubChem CID93038369
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Namemethyl (2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-hydroxypropanoate
SMILESCCc1cc(C(=O)N[C@@H](CO)C(=O)OC)sc1C
InChIInChI=1S/C12H17NO4S/c1-4-8-5-10(18-7(8)2)11(15)13-9(6-14)12(16)17-3/h5,9,14H,4,6H2,1-3H3,(H,13,15)/t9-/m0/s1
InChIKeyNCASEPRQFCNNPZ-VIFPVBQESA-N
XLogP0.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-4-methylpentanoic acid
CID 78975412
methyl (2R)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoate
CID 33244587
(2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-methylpentanoic acid
CID 61173794
(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 61153074
N-benzhydryl-4-ethyl-5-methylthiophene-2-carboxamide
CID 7536278
(2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-2-phenylacetic acid
CID 103804649
4-[[(1-methoxy-1-oxobutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 114283919
4-ethyl-5-methyl-N-propylthiophene-2-carboxamide
CID 60637688
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-hydroxypropanoate
CID 20624102
(2R)-2-[(5-methyl-4-propylthiophene-2-carbonyl)amino]propanoic acid
CID 54991565
methyl (2S)-3-hydroxy-2-[(6-methyl-4-oxo-1H-pyridine-3-carbonyl)amino]propanoate
CID 113429223
4-ethyl-5-methyl-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide
CID 26085892

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-hydroxypropanoate (CID 93038369) is methyl (2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-hydroxypropanoate is CCc1cc(C(=O)N[C@@H](CO)C(=O)OC)sc1C.
What is the InChIKey of methyl (2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-hydroxypropanoate?
The InChIKey is NCASEPRQFCNNPZ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17NO4S/c1-4-8-5-10(18-7(8)2)11(15)13-9(6-14)12(16)17-3/h5,9,14H,4,6H2,1-3H3,(H,13,15)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-hydroxypropanoate?
methyl (2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-hydroxypropanoate has a molecular weight of 271.34 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-hydroxypropanoate is sourced from PubChem (CID 93038369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).