propan-2-yl (2S)-3-cyclopentyl-2-(4-methoxyanilino)-2-phenylpropanoate

C24H31NO3 — CID 171394262

IUPACpropan-2-yl (2S)-3-cyclopentyl-2-(4-methoxyanilino)-2-phenylpropanoate
SMILESCOc1ccc(N[C@](CC2CCCC2)(C(=O)OC(C)C)c2ccccc2)cc1
InChIInChI=1S/C24H31NO3/c1-18(2)28-23(26)24(17-19-9-7-8-10-19,20-11-5-4-6-12-20)25-21-13-15-22(27-3)16-14-21/h4-6,11-16,18-19,25H,7-10,17H2,1-3H3/t24-/m0/s1
InChIKeyCYTGZIUNPRDMKI-DEOSSOPVSA-N
MW381.52 g/mol
LogP5.53
Rot. Bonds8

About propan-2-yl (2S)-3-cyclopentyl-2-(4-methoxyanilino)-2-phenylpropanoate

propan-2-yl (2S)-3-cyclopentyl-2-(4-methoxyanilino)-2-phenylpropanoate (PubChem CID 171394262) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is propan-2-yl (2S)-3-cyclopentyl-2-(4-methoxyanilino)-2-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-3-cyclopentyl-2-(4-methoxyanilino)-2-phenylpropanoate
PubChem CID171394262
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Namepropan-2-yl (2S)-3-cyclopentyl-2-(4-methoxyanilino)-2-phenylpropanoate
SMILESCOc1ccc(N[C@](CC2CCCC2)(C(=O)OC(C)C)c2ccccc2)cc1
InChIInChI=1S/C24H31NO3/c1-18(2)28-23(26)24(17-19-9-7-8-10-19,20-11-5-4-6-12-20)25-21-13-15-22(27-3)16-14-21/h4-6,11-16,18-19,25H,7-10,17H2,1-3H3/t24-/m0/s1
InChIKeyCYTGZIUNPRDMKI-DEOSSOPVSA-N
XLogP5.53
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4-methoxyanilino)-2-phenylacetate
CID 171394249
(2S)-2-(cyclohexylmethylamino)-N-(4-methoxyphenyl)propanamide
CID 2351355
2-cyclopentyl-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
CID 18166406
3-cyclopentyl-N-(4-methoxyphenyl)propanamide
CID 835546
2-cyclopropyl-2-(4-methoxyanilino)butanoic acid
CID 64917422
methyl 3-(cyclopentylmethoxy)-2-(methylamino)-2-phenylpropanoate
CID 66321617
4-[[(4-methoxyphenyl)-diphenylmethyl]amino]benzoic acid
CID 13008997
benzyl (2S,3S)-3-cyclohexyl-2-(4-methoxyanilino)-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate
CID 138973240
1-cyclopentyl-3-(4-methoxyanilino)propan-2-ol
CID 103157166
N-(cyclopentylmethyl)-3-methyl-3-phenylbutanamide
CID 110307449
N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-N'-(4-methoxyphenyl)oxamide
CID 71788832
N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-N'-(4-methoxyphenyl)oxamide
CID 95379568

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-cyclopentyl-2-(4-methoxyanilino)-2-phenylpropanoate?
The IUPAC name of propan-2-yl (2S)-3-cyclopentyl-2-(4-methoxyanilino)-2-phenylpropanoate (CID 171394262) is propan-2-yl (2S)-3-cyclopentyl-2-(4-methoxyanilino)-2-phenylpropanoate.
What is the SMILES notation for propan-2-yl (2S)-3-cyclopentyl-2-(4-methoxyanilino)-2-phenylpropanoate?
The canonical SMILES for propan-2-yl (2S)-3-cyclopentyl-2-(4-methoxyanilino)-2-phenylpropanoate is COc1ccc(N[C@](CC2CCCC2)(C(=O)OC(C)C)c2ccccc2)cc1.
What is the InChIKey of propan-2-yl (2S)-3-cyclopentyl-2-(4-methoxyanilino)-2-phenylpropanoate?
The InChIKey is CYTGZIUNPRDMKI-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H31NO3/c1-18(2)28-23(26)24(17-19-9-7-8-10-19,20-11-5-4-6-12-20)25-21-13-15-22(27-3)16-14-21/h4-6,11-16,18-19,25H,7-10,17H2,1-3H3/t24-/m0/s1.
What are the key properties of propan-2-yl (2S)-3-cyclopentyl-2-(4-methoxyanilino)-2-phenylpropanoate?
propan-2-yl (2S)-3-cyclopentyl-2-(4-methoxyanilino)-2-phenylpropanoate has a molecular weight of 381.52 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-3-cyclopentyl-2-(4-methoxyanilino)-2-phenylpropanoate is sourced from PubChem (CID 171394262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).