2-(benzylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylmethoxycarbonylamino)ethyl 2-methylbutanoate

C44H63N5O10 — CID 159520565

IUPAC2-(benzylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylmethoxycarbonylamino)ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCNC(=O)NCc1ccccc1.CCC(C)C(=O)OCCNC(=O)Nc1ccccc1.CCC(C)C(=O)OCCNC(=O)OCc1ccccc1
InChIInChI=1S/C15H22N2O3.C15H21NO4.C14H20N2O3/c1-3-12(2)14(18)20-10-9-16-15(19)17-11-13-7-5-4-6-8-13;1-3-12(2)14(17)19-10-9-16-15(18)20-11-13-7-5-4-6-8-13;1-3-11(2)13(17)19-10-9-15-14(18)16-12-7-5-4-6-8-12/h4-8,12H,3,9-11H2,1-2H3,(H2,16,17,19);4-8,12H,3,9-11H2,1-2H3,(H,16,18);4-8,11H,3,9-10H2,1-2H3,(H2,15,16,18)
InChIKeyMBTAJAUNRNPDKO-UHFFFAOYSA-N
MW822.01 g/mol
LogP6.97
Rot. Bonds20

About 2-(benzylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylmethoxycarbonylamino)ethyl 2-methylbutanoate

2-(benzylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylmethoxycarbonylamino)ethyl 2-methylbutanoate (PubChem CID 159520565) has the molecular formula C44H63N5O10 and a molecular weight of 822.01 g/mol. Its IUPAC name is 2-(benzylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylmethoxycarbonylamino)ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-(benzylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylmethoxycarbonylamino)ethyl 2-methylbutanoate
PubChem CID159520565
Molecular FormulaC44H63N5O10
Molecular Weight822.01 g/mol
Exact Mass821.46
IUPAC Name2-(benzylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylmethoxycarbonylamino)ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCNC(=O)NCc1ccccc1.CCC(C)C(=O)OCCNC(=O)Nc1ccccc1.CCC(C)C(=O)OCCNC(=O)OCc1ccccc1
InChIInChI=1S/C15H22N2O3.C15H21NO4.C14H20N2O3/c1-3-12(2)14(18)20-10-9-16-15(19)17-11-13-7-5-4-6-8-13;1-3-12(2)14(17)19-10-9-16-15(18)20-11-13-7-5-4-6-8-13;1-3-11(2)13(17)19-10-9-15-14(18)16-12-7-5-4-6-8-12/h4-8,12H,3,9-11H2,1-2H3,(H2,16,17,19);4-8,12H,3,9-11H2,1-2H3,(H,16,18);4-8,11H,3,9-10H2,1-2H3,(H2,15,16,18)
InChIKeyMBTAJAUNRNPDKO-UHFFFAOYSA-N
XLogP6.97
TPSA199.49 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.01
LogP ≤ 56.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-3-(2-phenylmethoxyethyl)urea
CID 56923115
2-[3-[methyl(diphenoxy)silyl]propylcarbamoylamino]ethyl 2-methylbutanoate
CID 59439700
(4-propan-2-ylphenyl)methyl N-benzylcarbamate
CID 141057085
2-(phenylmethoxycarbonylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156835535
benzyl N-[3-oxo-3-(4-phenylanilino)propyl]carbamate
CID 126005165
benzyl N-(3-hydroxybutyl)carbamate
CID 54160471
1-[2-(2-aminoethoxy)ethyl]-3-benzylurea
CID 107654533
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
1-(4-anilinophenyl)-3-benzylurea
CID 24664594
2-(phenylmethoxycarbonylamino)ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 166063098
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861

Frequently Asked Questions

What is the IUPAC name of 2-(benzylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylmethoxycarbonylamino)ethyl 2-methylbutanoate?
The IUPAC name of 2-(benzylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylmethoxycarbonylamino)ethyl 2-methylbutanoate (CID 159520565) is 2-(benzylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylmethoxycarbonylamino)ethyl 2-methylbutanoate.
What is the SMILES notation for 2-(benzylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylmethoxycarbonylamino)ethyl 2-methylbutanoate?
The canonical SMILES for 2-(benzylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylmethoxycarbonylamino)ethyl 2-methylbutanoate is CCC(C)C(=O)OCCNC(=O)NCc1ccccc1.CCC(C)C(=O)OCCNC(=O)Nc1ccccc1.CCC(C)C(=O)OCCNC(=O)OCc1ccccc1.
What is the InChIKey of 2-(benzylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylmethoxycarbonylamino)ethyl 2-methylbutanoate?
The InChIKey is MBTAJAUNRNPDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3.C15H21NO4.C14H20N2O3/c1-3-12(2)14(18)20-10-9-16-15(19)17-11-13-7-5-4-6-8-13;1-3-12(2)14(17)19-10-9-16-15(18)20-11-13-7-5-4-6-8-13;1-3-11(2)13(17)19-10-9-15-14(18)16-12-7-5-4-6-8-12/h4-8,12H,3,9-11H2,1-2H3,(H2,16,17,19);4-8,12H,3,9-11H2,1-2H3,(H,16,18);4-8,11H,3,9-10H2,1-2H3,(H2,15,16,18).
What are the key properties of 2-(benzylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylmethoxycarbonylamino)ethyl 2-methylbutanoate?
2-(benzylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylmethoxycarbonylamino)ethyl 2-methylbutanoate has a molecular weight of 822.01 g/mol, XLogP of 6.97, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylcarbamoylamino)ethyl 2-methylbutanoate;2-(phenylmethoxycarbonylamino)ethyl 2-methylbutanoate is sourced from PubChem (CID 159520565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).