cyclopentyl (2S)-2-[[5-(cyclopropylmethyl)thiophene-2-carbonyl]amino]-3-phenylpropanoate

C23H27NO3S — CID 166358012

IUPACcyclopentyl (2S)-2-[[5-(cyclopropylmethyl)thiophene-2-carbonyl]amino]-3-phenylpropanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)OC1CCCC1)c1ccc(CC2CC2)s1
InChIInChI=1S/C23H27NO3S/c25-22(21-13-12-19(28-21)14-17-10-11-17)24-20(15-16-6-2-1-3-7-16)23(26)27-18-8-4-5-9-18/h1-3,6-7,12-13,17-18,20H,4-5,8-11,14-15H2,(H,24,25)/t20-/m0/s1
InChIKeyNYDREFIFMAOHEZ-FQEVSTJZSA-N
MW397.54 g/mol
LogP4.53
Rot. Bonds8

About cyclopentyl (2S)-2-[[5-(cyclopropylmethyl)thiophene-2-carbonyl]amino]-3-phenylpropanoate

cyclopentyl (2S)-2-[[5-(cyclopropylmethyl)thiophene-2-carbonyl]amino]-3-phenylpropanoate (PubChem CID 166358012) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[[5-(cyclopropylmethyl)thiophene-2-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-[[5-(cyclopropylmethyl)thiophene-2-carbonyl]amino]-3-phenylpropanoate
PubChem CID166358012
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Namecyclopentyl (2S)-2-[[5-(cyclopropylmethyl)thiophene-2-carbonyl]amino]-3-phenylpropanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)OC1CCCC1)c1ccc(CC2CC2)s1
InChIInChI=1S/C23H27NO3S/c25-22(21-13-12-19(28-21)14-17-10-11-17)24-20(15-16-6-2-1-3-7-16)23(26)27-18-8-4-5-9-18/h1-3,6-7,12-13,17-18,20H,4-5,8-11,14-15H2,(H,24,25)/t20-/m0/s1
InChIKeyNYDREFIFMAOHEZ-FQEVSTJZSA-N
XLogP4.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexyl (2S)-2-(methylamino)-3-phenylpropanoate
CID 155077226
N-[1-(cyclopropylamino)-1-oxo-3-phenylpropan-2-yl]-5-ethylthiophene-2-carboxamide
CID 166180453
cyclopentyl 2-[(3-aminophenyl)methoxycarbonylamino]-3-phenylpropanoate
CID 67052665
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-acetylthiophene-2-carbonyl)amino]-3-phenylpropanoate
CID 18104502
cyclooctyl (2S)-2-amino-3-phenylpropanoate
CID 155077382
cyclodecyl (2S)-2-amino-3-phenylpropanoate
CID 166650895
(3-methylcyclohexyl) 2-(methylamino)-3-phenylpropanoate
CID 145335677
cyclobutyl (2R)-2-amino-3-phenylpropanoate
CID 104902268
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]thiophene-2-carboxylic acid
CID 146128298
cyclobutyl 2-amino-3-phenylpropanoate;hydrochloride
CID 69387169

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-[[5-(cyclopropylmethyl)thiophene-2-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of cyclopentyl (2S)-2-[[5-(cyclopropylmethyl)thiophene-2-carbonyl]amino]-3-phenylpropanoate (CID 166358012) is cyclopentyl (2S)-2-[[5-(cyclopropylmethyl)thiophene-2-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for cyclopentyl (2S)-2-[[5-(cyclopropylmethyl)thiophene-2-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for cyclopentyl (2S)-2-[[5-(cyclopropylmethyl)thiophene-2-carbonyl]amino]-3-phenylpropanoate is O=C(N[C@@H](Cc1ccccc1)C(=O)OC1CCCC1)c1ccc(CC2CC2)s1.
What is the InChIKey of cyclopentyl (2S)-2-[[5-(cyclopropylmethyl)thiophene-2-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is NYDREFIFMAOHEZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27NO3S/c25-22(21-13-12-19(28-21)14-17-10-11-17)24-20(15-16-6-2-1-3-7-16)23(26)27-18-8-4-5-9-18/h1-3,6-7,12-13,17-18,20H,4-5,8-11,14-15H2,(H,24,25)/t20-/m0/s1.
What are the key properties of cyclopentyl (2S)-2-[[5-(cyclopropylmethyl)thiophene-2-carbonyl]amino]-3-phenylpropanoate?
cyclopentyl (2S)-2-[[5-(cyclopropylmethyl)thiophene-2-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 397.54 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-[[5-(cyclopropylmethyl)thiophene-2-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 166358012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).