benzyl 4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate

C22H27NO4 — CID 91699809

IUPACbenzyl 4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate
SMILESCC(C)CC(C(=O)OCc1ccccc1)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H27NO4/c1-17(2)14-20(21(24)26-15-18-10-6-4-7-11-18)23(3)22(25)27-16-19-12-8-5-9-13-19/h4-13,17,20H,14-16H2,1-3H3
InChIKeyMPXCMESMKSODDK-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.41
Rot. Bonds8

About benzyl 4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate

benzyl 4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate (PubChem CID 91699809) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is benzyl 4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate.

Molecular Properties

Compound Namebenzyl 4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate
PubChem CID91699809
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Namebenzyl 4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate
SMILESCC(C)CC(C(=O)OCc1ccccc1)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H27NO4/c1-17(2)14-20(21(24)26-15-18-10-6-4-7-11-18)23(3)22(25)27-16-19-12-8-5-9-13-19/h4-13,17,20H,14-16H2,1-3H3
InChIKeyMPXCMESMKSODDK-UHFFFAOYSA-N
XLogP4.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate?
The IUPAC name of benzyl 4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate (CID 91699809) is benzyl 4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate.
What is the SMILES notation for benzyl 4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate?
The canonical SMILES for benzyl 4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate is CC(C)CC(C(=O)OCc1ccccc1)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate?
The InChIKey is MPXCMESMKSODDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-17(2)14-20(21(24)26-15-18-10-6-4-7-11-18)23(3)22(25)27-16-19-12-8-5-9-13-19/h4-13,17,20H,14-16H2,1-3H3.
What are the key properties of benzyl 4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate?
benzyl 4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate has a molecular weight of 369.46 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate is sourced from PubChem (CID 91699809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).