methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate

C25H31NO4 — CID 134130445

IUPACmethyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate
SMILESCCCC(C)COc1ccc([C@@H](NC(=O)C2(c3ccccc3)CC2)C(=O)OC)cc1
InChIInChI=1S/C25H31NO4/c1-4-8-18(2)17-30-21-13-11-19(12-14-21)22(23(27)29-3)26-24(28)25(15-16-25)20-9-6-5-7-10-20/h5-7,9-14,18,22H,4,8,15-17H2,1-3H3,(H,26,28)/t18?,22-/m1/s1
InChIKeyLTFHSXYMAVSFDT-LMNIDFBRSA-N
MW409.53 g/mol
LogP4.56
Rot. Bonds10

About methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate

methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate (PubChem CID 134130445) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate
PubChem CID134130445
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Namemethyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate
SMILESCCCC(C)COc1ccc([C@@H](NC(=O)C2(c3ccccc3)CC2)C(=O)OC)cc1
InChIInChI=1S/C25H31NO4/c1-4-8-18(2)17-30-21-13-11-19(12-14-21)22(23(27)29-3)26-24(28)25(15-16-25)20-9-6-5-7-10-20/h5-7,9-14,18,22H,4,8,15-17H2,1-3H3,(H,26,28)/t18?,22-/m1/s1
InChIKeyLTFHSXYMAVSFDT-LMNIDFBRSA-N
XLogP4.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate with MolForge

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Related Compounds

(2~{S})-3-methyl-2-[(4-octoxyphenyl)carbonylamino]butanoic acid
CID 90896292
(2~{S})-2-[(4-hexoxyphenyl)carbonylamino]-3-methyl-butanoic acid
CID 134179072
N-Acetyl-O-benzyl-L-tyrosine
CID 71454723
O-benzyl-N-(carboxycarbonyl)-D-tyrosine
CID 44820611
2-fluorobenzyl N-(4-methoxybenzoyl)glycinate
CID 1242129
Methyl 4-[[2-[(4-methoxybenzoyl)amino]acetyl]oxymethyl]benzoate
CID 2383271
[2-(Benzylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2523281
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-4-(2-methylpropoxy)benzamide
CID 2958588
3-(4-Ethoxyphenyl)-3-[(phenoxyacetyl)amino]propanoic acid
CID 3237068
4-Methoxy-beta-[(2-phenylacetyl)amino]benzenepropanoic acid
CID 3237759
beta-[(Cyclohexylcarbonyl)amino]-4-methoxybenzenepropanoic acid
CID 3239143
3-(Adamantanylcarbonylamino)-3-(4-propoxyphenyl)propanoic acid
CID 4329131

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate?
The IUPAC name of methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate (CID 134130445) is methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate.
What is the SMILES notation for methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate?
The canonical SMILES for methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate is CCCC(C)COc1ccc([C@@H](NC(=O)C2(c3ccccc3)CC2)C(=O)OC)cc1.
What is the InChIKey of methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate?
The InChIKey is LTFHSXYMAVSFDT-LMNIDFBRSA-N. The full InChI is InChI=1S/C25H31NO4/c1-4-8-18(2)17-30-21-13-11-19(12-14-21)22(23(27)29-3)26-24(28)25(15-16-25)20-9-6-5-7-10-20/h5-7,9-14,18,22H,4,8,15-17H2,1-3H3,(H,26,28)/t18?,22-/m1/s1.
What are the key properties of methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate?
methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate has a molecular weight of 409.53 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate is sourced from PubChem (CID 134130445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).