propan-2-yl (3S)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoate

C20H27NO4 — CID 51926303

IUPACpropan-2-yl (3S)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc([C@H](CC(=O)OC(C)C)NC(=O)[C@H]2CC=CCC2)cc1
InChIInChI=1S/C20H27NO4/c1-14(2)25-19(22)13-18(15-9-11-17(24-3)12-10-15)21-20(23)16-7-5-4-6-8-16/h4-5,9-12,14,16,18H,6-8,13H2,1-3H3,(H,21,23)/t16-,18-/m0/s1
InChIKeyUVTORMNCQWSGAS-WMZOPIPTSA-N
MW345.44 g/mol
LogP3.55
Rot. Bonds7

About propan-2-yl (3S)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoate

propan-2-yl (3S)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 51926303) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is propan-2-yl (3S)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl (3S)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
PubChem CID51926303
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Namepropan-2-yl (3S)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc([C@H](CC(=O)OC(C)C)NC(=O)[C@H]2CC=CCC2)cc1
InChIInChI=1S/C20H27NO4/c1-14(2)25-19(22)13-18(15-9-11-17(24-3)12-10-15)21-20(23)16-7-5-4-6-8-16/h4-5,9-12,14,16,18H,6-8,13H2,1-3H3,(H,21,23)/t16-,18-/m0/s1
InChIKeyUVTORMNCQWSGAS-WMZOPIPTSA-N
XLogP3.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze propan-2-yl (3S)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoate with MolForge

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Related Compounds

methyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]propanoate
CID 30794184
propan-2-yl 3-phenyl-3-(piperidine-4-carbonylamino)propanoate
CID 119274330
N-[1-(4-methoxyphenyl)propyl]cyclohexanecarboxamide
CID 18115473
propan-2-yl 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)propanoate
CID 24516719
methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 52534914
N'-(cyclohex-3-ene-1-carbonyl)-4-methoxybenzohydrazide
CID 2843839
propan-2-yl 3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]-3-phenylpropanoate;hydrochloride
CID 120618939
N'-[2-(4-methoxyanilino)acetyl]cyclohex-3-ene-1-carbohydrazide
CID 18140071
propan-2-yl 3-(4-methoxyphenyl)-3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate
CID 24516727
1-(cyclohex-3-en-1-ylmethyl)-3-[1-(4-methoxyphenyl)propyl]urea
CID 60593300
N-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]cyclopropanecarboxamide
CID 171097080
N-[1-(4-methoxyphenyl)propyl]-1-methylpiperidine-4-carboxamide
CID 132649950

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of propan-2-yl (3S)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoate (CID 51926303) is propan-2-yl (3S)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for propan-2-yl (3S)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for propan-2-yl (3S)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoate is COc1ccc([C@H](CC(=O)OC(C)C)NC(=O)[C@H]2CC=CCC2)cc1.
What is the InChIKey of propan-2-yl (3S)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The InChIKey is UVTORMNCQWSGAS-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H27NO4/c1-14(2)25-19(22)13-18(15-9-11-17(24-3)12-10-15)21-20(23)16-7-5-4-6-8-16/h4-5,9-12,14,16,18H,6-8,13H2,1-3H3,(H,21,23)/t16-,18-/m0/s1.
What are the key properties of propan-2-yl (3S)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
propan-2-yl (3S)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 345.44 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 51926303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).