benzyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate

C30H36N2O5 — CID 90716614

IUPACbenzyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate
SMILESCC(C)Oc1ccc(C[C@H](NC(=O)N(CCO)CCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C30H36N2O5/c1-23(2)37-27-15-13-25(14-16-27)21-28(29(34)36-22-26-11-7-4-8-12-26)31-30(35)32(19-20-33)18-17-24-9-5-3-6-10-24/h3-16,23,28,33H,17-22H2,1-2H3,(H,31,35)/t28-/m0/s1
InChIKeyKZNHVFDFLMVEOX-NDEPHWFRSA-N
MW504.63 g/mol
LogP4.37
Rot. Bonds13

About benzyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate

benzyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate (PubChem CID 90716614) has the molecular formula C30H36N2O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate
PubChem CID90716614
Molecular FormulaC30H36N2O5
Molecular Weight504.63 g/mol
Exact Mass504.26
IUPAC Namebenzyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate
SMILESCC(C)Oc1ccc(C[C@H](NC(=O)N(CCO)CCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C30H36N2O5/c1-23(2)37-27-15-13-25(14-16-27)21-28(29(34)36-22-26-11-7-4-8-12-26)31-30(35)32(19-20-33)18-17-24-9-5-3-6-10-24/h3-16,23,28,33H,17-22H2,1-2H3,(H,31,35)/t28-/m0/s1
InChIKeyKZNHVFDFLMVEOX-NDEPHWFRSA-N
XLogP4.37
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 91076699
benzyl (2S)-2-[[2-hydroxyethyl-[2-(4-phenylphenyl)ethyl]carbamoyl]amino]propanoate
CID 90885461
tert-butyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate
CID 90957147
benzyl 2-[[2-(dimethylamino)ethyl-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate
CID 23446440
benzyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-[4-(4-phenylphenyl)phenyl]propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
CID 18393222
benzyl (2S)-3-hydroxy-2-[(4-propan-2-yloxybenzoyl)amino]propanoate
CID 46201346
[[(2S)-3-(4-methylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid
CID 139716233
[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-propan-2-ylphenyl)propan-2-yl]carbamoyl]amino]methylphosphonic acid
CID 139716279
ethyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
CID 18393256
benzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 130394596
(2R)-3-phenyl-2-[(4-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 120511546
benzyl (2S)-2-[[1,3-bis(benzylsulfanyl)propan-2-yl-(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate
CID 86586954

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate?
The IUPAC name of benzyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate (CID 90716614) is benzyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate.
What is the SMILES notation for benzyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate?
The canonical SMILES for benzyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate is CC(C)Oc1ccc(C[C@H](NC(=O)N(CCO)CCc2ccccc2)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate?
The InChIKey is KZNHVFDFLMVEOX-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H36N2O5/c1-23(2)37-27-15-13-25(14-16-27)21-28(29(34)36-22-26-11-7-4-8-12-26)31-30(35)32(19-20-33)18-17-24-9-5-3-6-10-24/h3-16,23,28,33H,17-22H2,1-2H3,(H,31,35)/t28-/m0/s1.
What are the key properties of benzyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate?
benzyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate has a molecular weight of 504.63 g/mol, XLogP of 4.37, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate is sourced from PubChem (CID 90716614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).