benzyl 2-amino-2-[2-(phenylmethoxycarbonylamino)ethyl]hexanoate

C23H30N2O4 — CID 152646793

IUPACbenzyl 2-amino-2-[2-(phenylmethoxycarbonylamino)ethyl]hexanoate
SMILESCCCCC(N)(CCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H30N2O4/c1-2-3-14-23(24,21(26)28-17-19-10-6-4-7-11-19)15-16-25-22(27)29-18-20-12-8-5-9-13-20/h4-13H,2-3,14-18,24H2,1H3,(H,25,27)
InChIKeyZGSDAYDZJXCZOB-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.93
Rot. Bonds11

About benzyl 2-amino-2-[2-(phenylmethoxycarbonylamino)ethyl]hexanoate

benzyl 2-amino-2-[2-(phenylmethoxycarbonylamino)ethyl]hexanoate (PubChem CID 152646793) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is benzyl 2-amino-2-[2-(phenylmethoxycarbonylamino)ethyl]hexanoate.

Molecular Properties

Compound Namebenzyl 2-amino-2-[2-(phenylmethoxycarbonylamino)ethyl]hexanoate
PubChem CID152646793
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Namebenzyl 2-amino-2-[2-(phenylmethoxycarbonylamino)ethyl]hexanoate
SMILESCCCCC(N)(CCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H30N2O4/c1-2-3-14-23(24,21(26)28-17-19-10-6-4-7-11-19)15-16-25-22(27)29-18-20-12-8-5-9-13-20/h4-13H,2-3,14-18,24H2,1H3,(H,25,27)
InChIKeyZGSDAYDZJXCZOB-UHFFFAOYSA-N
XLogP3.93
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-(3-deuteriopropyl)carbamate
CID 173247351
3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate
CID 174832525
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-(8-oxopentadecyl)carbamate
CID 123440218
benzyl N-(3,3-dimethylpentyl)carbamate;methanesulfonic acid
CID 175444321
butyl 4-(phenylmethoxycarbonylamino)butanoate
CID 102295168
benzyl N-[2-(butanoylamino)ethyl]carbamate
CID 130774623
3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate
CID 174832526
ditert-butyl 2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate
CID 175793762
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
benzyl N-[3-[butyl(hydroxy)amino]-3-oxopropyl]carbamate
CID 87061313

Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-2-[2-(phenylmethoxycarbonylamino)ethyl]hexanoate?
The IUPAC name of benzyl 2-amino-2-[2-(phenylmethoxycarbonylamino)ethyl]hexanoate (CID 152646793) is benzyl 2-amino-2-[2-(phenylmethoxycarbonylamino)ethyl]hexanoate.
What is the SMILES notation for benzyl 2-amino-2-[2-(phenylmethoxycarbonylamino)ethyl]hexanoate?
The canonical SMILES for benzyl 2-amino-2-[2-(phenylmethoxycarbonylamino)ethyl]hexanoate is CCCCC(N)(CCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-amino-2-[2-(phenylmethoxycarbonylamino)ethyl]hexanoate?
The InChIKey is ZGSDAYDZJXCZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-2-3-14-23(24,21(26)28-17-19-10-6-4-7-11-19)15-16-25-22(27)29-18-20-12-8-5-9-13-20/h4-13H,2-3,14-18,24H2,1H3,(H,25,27).
What are the key properties of benzyl 2-amino-2-[2-(phenylmethoxycarbonylamino)ethyl]hexanoate?
benzyl 2-amino-2-[2-(phenylmethoxycarbonylamino)ethyl]hexanoate has a molecular weight of 398.50 g/mol, XLogP of 3.93, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-2-[2-(phenylmethoxycarbonylamino)ethyl]hexanoate is sourced from PubChem (CID 152646793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).