methyl 3-[[(2S)-2-phenylbutanoyl]amino]thiophene-2-carboxylate

C16H17NO3S — CID 896080

IUPACmethyl 3-[[(2S)-2-phenylbutanoyl]amino]thiophene-2-carboxylate
SMILESCC[C@H](C(=O)Nc1ccsc1C(=O)OC)c1ccccc1
InChIInChI=1S/C16H17NO3S/c1-3-12(11-7-5-4-6-8-11)15(18)17-13-9-10-21-14(13)16(19)20-2/h4-10,12H,3H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyMNLUVYTTZIYEAX-LBPRGKRZSA-N
MW303.38 g/mol
LogP3.67
Rot. Bonds5

About methyl 3-[[(2S)-2-phenylbutanoyl]amino]thiophene-2-carboxylate

methyl 3-[[(2S)-2-phenylbutanoyl]amino]thiophene-2-carboxylate (PubChem CID 896080) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-phenylbutanoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-phenylbutanoyl]amino]thiophene-2-carboxylate
PubChem CID896080
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Namemethyl 3-[[(2S)-2-phenylbutanoyl]amino]thiophene-2-carboxylate
SMILESCC[C@H](C(=O)Nc1ccsc1C(=O)OC)c1ccccc1
InChIInChI=1S/C16H17NO3S/c1-3-12(11-7-5-4-6-8-11)15(18)17-13-9-10-21-14(13)16(19)20-2/h4-10,12H,3H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyMNLUVYTTZIYEAX-LBPRGKRZSA-N
XLogP3.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(2-bromo-2-phenylacetyl)amino]thiophene-2-carboxylate
CID 69190587
methyl 3-(3,3-diphenylpropanoylamino)thiophene-2-carboxylate
CID 3421520
methyl 3-[[(2S)-2-aminobutanoyl]amino]thiophene-2-carboxylate
CID 79023231
methyl 3-(2-phenoxypropanoylamino)thiophene-2-carboxylate
CID 18199794
5-[(2-methoxycarbonylthiophen-3-yl)amino]-2-phenylpentanoic acid
CID 123183728
methyl 3-[[2-(aminomethyl)-3-methylbutanoyl]amino]thiophene-2-carboxylate
CID 65228981
methyl 3-(3-methylpentanoylamino)thiophene-2-carboxylate
CID 114875732
2-phenyl-N-(1,3-thiazol-2-yl)butanamide
CID 2888884
methyl 3-[2-(aminomethyl)pentanoylamino]thiophene-2-carboxylate
CID 65228982
N-(2-fluorophenyl)-2-phenylbutanamide
CID 3897268
(2R)-N-(2-fluorophenyl)-2-phenylbutanamide
CID 7313846
N-(3,5-dimethoxyphenyl)-2-phenylbutanamide
CID 2924276

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-phenylbutanoyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(2S)-2-phenylbutanoyl]amino]thiophene-2-carboxylate (CID 896080) is methyl 3-[[(2S)-2-phenylbutanoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(2S)-2-phenylbutanoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(2S)-2-phenylbutanoyl]amino]thiophene-2-carboxylate is CC[C@H](C(=O)Nc1ccsc1C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 3-[[(2S)-2-phenylbutanoyl]amino]thiophene-2-carboxylate?
The InChIKey is MNLUVYTTZIYEAX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-3-12(11-7-5-4-6-8-11)15(18)17-13-9-10-21-14(13)16(19)20-2/h4-10,12H,3H2,1-2H3,(H,17,18)/t12-/m0/s1.
What are the key properties of methyl 3-[[(2S)-2-phenylbutanoyl]amino]thiophene-2-carboxylate?
methyl 3-[[(2S)-2-phenylbutanoyl]amino]thiophene-2-carboxylate has a molecular weight of 303.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-phenylbutanoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 896080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).