benzyl (2S)-2-[[2-hydroxyethyl-[2-(4-phenylphenyl)ethyl]carbamoyl]amino]propanoate

C27H30N2O4 — CID 90885461

IUPACbenzyl (2S)-2-[[2-hydroxyethyl-[2-(4-phenylphenyl)ethyl]carbamoyl]amino]propanoate
SMILESC[C@H](NC(=O)N(CCO)CCc1ccc(-c2ccccc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H30N2O4/c1-21(26(31)33-20-23-8-4-2-5-9-23)28-27(32)29(18-19-30)17-16-22-12-14-25(15-13-22)24-10-6-3-7-11-24/h2-15,21,30H,16-20H2,1H3,(H,28,32)/t21-/m0/s1
InChIKeyYQEKGEUVPCCYRE-NRFANRHFSA-N
MW446.55 g/mol
LogP4.03
Rot. Bonds10

About benzyl (2S)-2-[[2-hydroxyethyl-[2-(4-phenylphenyl)ethyl]carbamoyl]amino]propanoate

benzyl (2S)-2-[[2-hydroxyethyl-[2-(4-phenylphenyl)ethyl]carbamoyl]amino]propanoate (PubChem CID 90885461) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-hydroxyethyl-[2-(4-phenylphenyl)ethyl]carbamoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[2-hydroxyethyl-[2-(4-phenylphenyl)ethyl]carbamoyl]amino]propanoate
PubChem CID90885461
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Namebenzyl (2S)-2-[[2-hydroxyethyl-[2-(4-phenylphenyl)ethyl]carbamoyl]amino]propanoate
SMILESC[C@H](NC(=O)N(CCO)CCc1ccc(-c2ccccc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H30N2O4/c1-21(26(31)33-20-23-8-4-2-5-9-23)28-27(32)29(18-19-30)17-16-22-12-14-25(15-13-22)24-10-6-3-7-11-24/h2-15,21,30H,16-20H2,1H3,(H,28,32)/t21-/m0/s1
InChIKeyYQEKGEUVPCCYRE-NRFANRHFSA-N
XLogP4.03
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate
CID 90716614
tert-butyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate
CID 90957147
benzyl (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 91076699
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
(2S)-2-[[[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70131175
benzyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate
CID 102036636
benzyl N,N-bis(2-hydroxyethyl)carbamate
CID 23498447
benzyl (2S)-2-(methylamino)propanoate;molecular hydrogen
CID 144967680
ethyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
CID 18393256
1-(2-hydroxyethyl)-3-(3-methyl-2-phenylbutyl)-1-(2-phenylethyl)urea
CID 86943757
1-(2-hydroxyethyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1-(2-phenylethyl)urea
CID 22722862

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[2-hydroxyethyl-[2-(4-phenylphenyl)ethyl]carbamoyl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[2-hydroxyethyl-[2-(4-phenylphenyl)ethyl]carbamoyl]amino]propanoate (CID 90885461) is benzyl (2S)-2-[[2-hydroxyethyl-[2-(4-phenylphenyl)ethyl]carbamoyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[2-hydroxyethyl-[2-(4-phenylphenyl)ethyl]carbamoyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[2-hydroxyethyl-[2-(4-phenylphenyl)ethyl]carbamoyl]amino]propanoate is C[C@H](NC(=O)N(CCO)CCc1ccc(-c2ccccc2)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[2-hydroxyethyl-[2-(4-phenylphenyl)ethyl]carbamoyl]amino]propanoate?
The InChIKey is YQEKGEUVPCCYRE-NRFANRHFSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-21(26(31)33-20-23-8-4-2-5-9-23)28-27(32)29(18-19-30)17-16-22-12-14-25(15-13-22)24-10-6-3-7-11-24/h2-15,21,30H,16-20H2,1H3,(H,28,32)/t21-/m0/s1.
What are the key properties of benzyl (2S)-2-[[2-hydroxyethyl-[2-(4-phenylphenyl)ethyl]carbamoyl]amino]propanoate?
benzyl (2S)-2-[[2-hydroxyethyl-[2-(4-phenylphenyl)ethyl]carbamoyl]amino]propanoate has a molecular weight of 446.55 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[2-hydroxyethyl-[2-(4-phenylphenyl)ethyl]carbamoyl]amino]propanoate is sourced from PubChem (CID 90885461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).