methyl (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-phenylpropanoate

C17H17NO4S — CID 18104502

IUPACmethyl (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)=O)s1
InChIInChI=1S/C17H17NO4S/c1-11(19)14-8-9-15(23-14)16(20)18-13(17(21)22-2)10-12-6-4-3-5-7-12/h3-9,13H,10H2,1-2H3,(H,18,20)/t13-/m0/s1
InChIKeyKYJPKDPWSRIPNE-ZDUSSCGKSA-N
MW331.39 g/mol
LogP2.46
Rot. Bonds6

About methyl (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-phenylpropanoate

methyl (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-phenylpropanoate (PubChem CID 18104502) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is methyl (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-phenylpropanoate
PubChem CID18104502
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Namemethyl (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)=O)s1
InChIInChI=1S/C17H17NO4S/c1-11(19)14-8-9-15(23-14)16(20)18-13(17(21)22-2)10-12-6-4-3-5-7-12/h3-9,13H,10H2,1-2H3,(H,18,20)/t13-/m0/s1
InChIKeyKYJPKDPWSRIPNE-ZDUSSCGKSA-N
XLogP2.46
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.46
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
methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate;oxolane
CID 139079471
methyl (2S)-2-[(5-acetyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoate
CID 10914020
methyl (2S)-3-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]propanoate
CID 110192016
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]thiophene-2-carboxylic acid
CID 146128298
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-phenylpropanoate (CID 18104502) is methyl (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)=O)s1.
What is the InChIKey of methyl (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-phenylpropanoate?
The InChIKey is KYJPKDPWSRIPNE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-11(19)14-8-9-15(23-14)16(20)18-13(17(21)22-2)10-12-6-4-3-5-7-12/h3-9,13H,10H2,1-2H3,(H,18,20)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-phenylpropanoate?
methyl (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-phenylpropanoate has a molecular weight of 331.39 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 18104502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).