2-[(3-amino-4-benzylheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate

C31H54N2O4 — CID 67847440

IUPAC2-[(3-amino-4-benzylheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate
SMILESCCCCCCCCCCCCCC(Cc1ccccc1)C(N)CCNC(=O)OCCOC(=O)C(C)C
InChIInChI=1S/C31H54N2O4/c1-4-5-6-7-8-9-10-11-12-13-17-20-28(25-27-18-15-14-16-19-27)29(32)21-22-33-31(35)37-24-23-36-30(34)26(2)3/h14-16,18-19,26,28-29H,4-13,17,20-25,32H2,1-3H3,(H,33,35)
InChIKeyCZYGLTSOAROMPI-UHFFFAOYSA-N
MW518.78 g/mol
LogP7.19
Rot. Bonds22

About 2-[(3-amino-4-benzylheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate

2-[(3-amino-4-benzylheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate (PubChem CID 67847440) has the molecular formula C31H54N2O4 and a molecular weight of 518.78 g/mol. Its IUPAC name is 2-[(3-amino-4-benzylheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[(3-amino-4-benzylheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate
PubChem CID67847440
Molecular FormulaC31H54N2O4
Molecular Weight518.78 g/mol
Exact Mass518.41
IUPAC Name2-[(3-amino-4-benzylheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate
SMILESCCCCCCCCCCCCCC(Cc1ccccc1)C(N)CCNC(=O)OCCOC(=O)C(C)C
InChIInChI=1S/C31H54N2O4/c1-4-5-6-7-8-9-10-11-12-13-17-20-28(25-27-18-15-14-16-19-27)29(32)21-22-33-31(35)37-24-23-36-30(34)26(2)3/h14-16,18-19,26,28-29H,4-13,17,20-25,32H2,1-3H3,(H,33,35)
InChIKeyCZYGLTSOAROMPI-UHFFFAOYSA-N
XLogP7.19
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.78
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[benzyl(dodecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate;hydrochloride
CID 173355832
azane;2-[(3-benzyl-3-iodoheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate
CID 67847435
[3-[2-(2-benzyldecylamino)ethylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate
CID 54504792
decyl N-(4-phenylbutyl)carbamate
CID 101211373
butyl N-(5-phenylpentyl)carbamate
CID 69404409
2-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate
CID 67847457
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
diethyl 2-[2-(phenylmethoxycarbonylamino)ethyl]propanedioate
CID 10903835
N-(3,4-diaminodecyl)benzamide
CID 174528291
ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773
2-amino-N-decyl-3-phenylpropanamide
CID 122423651
hexyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 162388160

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-benzylheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate?
The IUPAC name of 2-[(3-amino-4-benzylheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate (CID 67847440) is 2-[(3-amino-4-benzylheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate.
What is the SMILES notation for 2-[(3-amino-4-benzylheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate?
The canonical SMILES for 2-[(3-amino-4-benzylheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate is CCCCCCCCCCCCCC(Cc1ccccc1)C(N)CCNC(=O)OCCOC(=O)C(C)C.
What is the InChIKey of 2-[(3-amino-4-benzylheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate?
The InChIKey is CZYGLTSOAROMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N2O4/c1-4-5-6-7-8-9-10-11-12-13-17-20-28(25-27-18-15-14-16-19-27)29(32)21-22-33-31(35)37-24-23-36-30(34)26(2)3/h14-16,18-19,26,28-29H,4-13,17,20-25,32H2,1-3H3,(H,33,35).
What are the key properties of 2-[(3-amino-4-benzylheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate?
2-[(3-amino-4-benzylheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate has a molecular weight of 518.78 g/mol, XLogP of 7.19, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4-benzylheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate is sourced from PubChem (CID 67847440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).