benzyl (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-methoxyphenyl)propanoate

C25H34N2O5 — CID 91076699

IUPACbenzyl (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(C[C@H](NC(=O)N(CCO)CCC(C)C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H34N2O5/c1-19(2)13-14-27(15-16-28)25(30)26-23(17-20-9-11-22(31-3)12-10-20)24(29)32-18-21-7-5-4-6-8-21/h4-12,19,23,28H,13-18H2,1-3H3,(H,26,30)/t23-/m0/s1
InChIKeyMOLJDIXSMCFGPI-QHCPKHFHSA-N
MW442.56 g/mol
LogP3.40
Rot. Bonds12

About benzyl (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-methoxyphenyl)propanoate

benzyl (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 91076699) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-methoxyphenyl)propanoate
PubChem CID91076699
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Namebenzyl (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(C[C@H](NC(=O)N(CCO)CCC(C)C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H34N2O5/c1-19(2)13-14-27(15-16-28)25(30)26-23(17-20-9-11-22(31-3)12-10-20)24(29)32-18-21-7-5-4-6-8-21/h4-12,19,23,28H,13-18H2,1-3H3,(H,26,30)/t23-/m0/s1
InChIKeyMOLJDIXSMCFGPI-QHCPKHFHSA-N
XLogP3.40
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate
CID 90716614
benzyl 2-[[2-(dimethylamino)ethyl-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate
CID 23446440
benzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 130394596
benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417
(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(6-methoxynaphthalen-2-yl)propanoic acid
CID 70258797
[[(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
benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
CID 10690881
(2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-7-oxo-7-(phenylmethoxyamino)heptanoic acid
CID 142647652
benzyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-[4-(4-phenylphenyl)phenyl]propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
CID 18393222
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
[[(2S)-3-(6-methylnaphthalen-2-yl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid
CID 139716252

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of benzyl (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-methoxyphenyl)propanoate (CID 91076699) is benzyl (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for benzyl (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for benzyl (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-methoxyphenyl)propanoate is COc1ccc(C[C@H](NC(=O)N(CCO)CCC(C)C)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-methoxyphenyl)propanoate?
The InChIKey is MOLJDIXSMCFGPI-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-19(2)13-14-27(15-16-28)25(30)26-23(17-20-9-11-22(31-3)12-10-20)24(29)32-18-21-7-5-4-6-8-21/h4-12,19,23,28H,13-18H2,1-3H3,(H,26,30)/t23-/m0/s1.
What are the key properties of benzyl (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-methoxyphenyl)propanoate?
benzyl (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 442.56 g/mol, XLogP of 3.40, 12 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(3-methylbutyl)carbamoyl]amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 91076699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).