benzyl (3S)-5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoate

C23H29NO4 — CID 135078005

IUPACbenzyl (3S)-5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoate
SMILESCC(C)C[C@H](CNC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1
InChIInChI=1S/C23H29NO4/c1-18(2)13-21(14-22(25)27-16-19-9-5-3-6-10-19)15-24-23(26)28-17-20-11-7-4-8-12-20/h3-12,18,21H,13-17H2,1-2H3,(H,24,26)/t21-/m0/s1
InChIKeyRZEZNIFNBRVFRE-NRFANRHFSA-N
MW383.49 g/mol
LogP4.71
Rot. Bonds10

About benzyl (3S)-5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoate

benzyl (3S)-5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoate (PubChem CID 135078005) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is benzyl (3S)-5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoate.

Molecular Properties

Compound Namebenzyl (3S)-5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoate
PubChem CID135078005
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Namebenzyl (3S)-5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoate
SMILESCC(C)C[C@H](CNC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1
InChIInChI=1S/C23H29NO4/c1-18(2)13-21(14-22(25)27-16-19-9-5-3-6-10-19)15-24-23(26)28-17-20-11-7-4-8-12-20/h3-12,18,21H,13-17H2,1-2H3,(H,24,26)/t21-/m0/s1
InChIKeyRZEZNIFNBRVFRE-NRFANRHFSA-N
XLogP4.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Mdl-28170
CID 72430
4-(((Benzyloxy)carbonyl)amino)butanoic acid
CID 21184
Benzyloxycarbonyl-L-phenylalanine
CID 70878
6-(((Phenylmethoxy)carbonyl)amino)hexanoic acid
CID 74758
N-benzyloxycarbonyl-DL-3-phenylalanine
CID 100081
N-(Benzyloxycarbonyl)-D-phenylalanine
CID 675678
Ethyl ((2-(((benzyloxy)carbonyl)amino)-3-phenylpropanoyl)amino)acetate
CID 381816
Phenylmethyl N-((1S)-1-(((1-formyl-2-phenylethyl)amino)carbonyl)-2-methylpropyl)carbamate
CID 11199915
Ethyl ((benzyloxy)carbonyl)-L-phenylalanylglycinate
CID 12628842
(2S)-{[(Benzyloxy)carbonyl]amino}(cyclohexyl)acetic acid
CID 16218812
Alanine, N-benzyloxycarbonyl-3-phenyl-, cyanomethyl ester, L-
CID 24313
N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester
CID 34309

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoate?
The IUPAC name of benzyl (3S)-5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoate (CID 135078005) is benzyl (3S)-5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoate.
What is the SMILES notation for benzyl (3S)-5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoate?
The canonical SMILES for benzyl (3S)-5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoate is CC(C)C[C@H](CNC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoate?
The InChIKey is RZEZNIFNBRVFRE-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29NO4/c1-18(2)13-21(14-22(25)27-16-19-9-5-3-6-10-19)15-24-23(26)28-17-20-11-7-4-8-12-20/h3-12,18,21H,13-17H2,1-2H3,(H,24,26)/t21-/m0/s1.
What are the key properties of benzyl (3S)-5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoate?
benzyl (3S)-5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoate has a molecular weight of 383.49 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoate is sourced from PubChem (CID 135078005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).