benzyl 3-hydroxy-4-methyl-2-[1-[4-(phenylmethoxycarbonylamino)phenyl]ethyl]pentanoate

C29H33NO5 — CID 67665514

IUPACbenzyl 3-hydroxy-4-methyl-2-[1-[4-(phenylmethoxycarbonylamino)phenyl]ethyl]pentanoate
SMILESCC(C)C(O)C(C(=O)OCc1ccccc1)C(C)c1ccc(NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C29H33NO5/c1-20(2)27(31)26(28(32)34-18-22-10-6-4-7-11-22)21(3)24-14-16-25(17-15-24)30-29(33)35-19-23-12-8-5-9-13-23/h4-17,20-21,26-27,31H,18-19H2,1-3H3,(H,30,33)
InChIKeyUFEZZRLLNMKLSO-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.92
Rot. Bonds10

About benzyl 3-hydroxy-4-methyl-2-[1-[4-(phenylmethoxycarbonylamino)phenyl]ethyl]pentanoate

benzyl 3-hydroxy-4-methyl-2-[1-[4-(phenylmethoxycarbonylamino)phenyl]ethyl]pentanoate (PubChem CID 67665514) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is benzyl 3-hydroxy-4-methyl-2-[1-[4-(phenylmethoxycarbonylamino)phenyl]ethyl]pentanoate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-4-methyl-2-[1-[4-(phenylmethoxycarbonylamino)phenyl]ethyl]pentanoate
PubChem CID67665514
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Namebenzyl 3-hydroxy-4-methyl-2-[1-[4-(phenylmethoxycarbonylamino)phenyl]ethyl]pentanoate
SMILESCC(C)C(O)C(C(=O)OCc1ccccc1)C(C)c1ccc(NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C29H33NO5/c1-20(2)27(31)26(28(32)34-18-22-10-6-4-7-11-22)21(3)24-14-16-25(17-15-24)30-29(33)35-19-23-12-8-5-9-13-23/h4-17,20-21,26-27,31H,18-19H2,1-3H3,(H,30,33)
InChIKeyUFEZZRLLNMKLSO-UHFFFAOYSA-N
XLogP5.92
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-hydroxy-4-methyl-2-[1-(4-phenylmethoxyphenyl)ethyl]pentanoate
CID 67666709
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
benzyl N-(4-cyanophenyl)carbamate
CID 4935649
benzyl N-[4-(chlorooxymethyl)phenyl]carbamate
CID 70641351
benzyl N-[4-(2-aminoethyl)phenyl]carbamate
CID 86810400
benzyl N-[4-(4-methoxyphenyl)phenyl]carbamate
CID 102104858
benzyl N-[3-(2-hydroxypropoxymethyl)-5-(phenylmethoxycarbonylamino)phenyl]carbamate
CID 101435909
methyl (2S,4R)-4-amino-2-methyl-5-[4-(phenylmethoxycarbonylamino)phenyl]pentanoate
CID 90338257
molecular hydrogen;[4-(phenylmethoxycarbonylamino)phenyl]boronic acid
CID 161029288
(2S,3S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 175653887
(2S,3R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 175653885
benzyl N-[3-(2-hydroxypropoxymethyl)phenyl]carbamate
CID 101435911

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-4-methyl-2-[1-[4-(phenylmethoxycarbonylamino)phenyl]ethyl]pentanoate?
The IUPAC name of benzyl 3-hydroxy-4-methyl-2-[1-[4-(phenylmethoxycarbonylamino)phenyl]ethyl]pentanoate (CID 67665514) is benzyl 3-hydroxy-4-methyl-2-[1-[4-(phenylmethoxycarbonylamino)phenyl]ethyl]pentanoate.
What is the SMILES notation for benzyl 3-hydroxy-4-methyl-2-[1-[4-(phenylmethoxycarbonylamino)phenyl]ethyl]pentanoate?
The canonical SMILES for benzyl 3-hydroxy-4-methyl-2-[1-[4-(phenylmethoxycarbonylamino)phenyl]ethyl]pentanoate is CC(C)C(O)C(C(=O)OCc1ccccc1)C(C)c1ccc(NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 3-hydroxy-4-methyl-2-[1-[4-(phenylmethoxycarbonylamino)phenyl]ethyl]pentanoate?
The InChIKey is UFEZZRLLNMKLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO5/c1-20(2)27(31)26(28(32)34-18-22-10-6-4-7-11-22)21(3)24-14-16-25(17-15-24)30-29(33)35-19-23-12-8-5-9-13-23/h4-17,20-21,26-27,31H,18-19H2,1-3H3,(H,30,33).
What are the key properties of benzyl 3-hydroxy-4-methyl-2-[1-[4-(phenylmethoxycarbonylamino)phenyl]ethyl]pentanoate?
benzyl 3-hydroxy-4-methyl-2-[1-[4-(phenylmethoxycarbonylamino)phenyl]ethyl]pentanoate has a molecular weight of 475.59 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-4-methyl-2-[1-[4-(phenylmethoxycarbonylamino)phenyl]ethyl]pentanoate is sourced from PubChem (CID 67665514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).