methyl 4-[ethyl-[2-(phenylmethoxycarbonylamino)ethyl]amino]-4-oxobutanoate

C17H24N2O5 — CID 143198719

IUPACmethyl 4-[ethyl-[2-(phenylmethoxycarbonylamino)ethyl]amino]-4-oxobutanoate
SMILESCCN(CCNC(=O)OCc1ccccc1)C(=O)CCC(=O)OC
InChIInChI=1S/C17H24N2O5/c1-3-19(15(20)9-10-16(21)23-2)12-11-18-17(22)24-13-14-7-5-4-6-8-14/h4-8H,3,9-13H2,1-2H3,(H,18,22)
InChIKeyWCXSKUCDDNAMEP-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.71
Rot. Bonds9

About methyl 4-[ethyl-[2-(phenylmethoxycarbonylamino)ethyl]amino]-4-oxobutanoate

methyl 4-[ethyl-[2-(phenylmethoxycarbonylamino)ethyl]amino]-4-oxobutanoate (PubChem CID 143198719) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl 4-[ethyl-[2-(phenylmethoxycarbonylamino)ethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[ethyl-[2-(phenylmethoxycarbonylamino)ethyl]amino]-4-oxobutanoate
PubChem CID143198719
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Namemethyl 4-[ethyl-[2-(phenylmethoxycarbonylamino)ethyl]amino]-4-oxobutanoate
SMILESCCN(CCNC(=O)OCc1ccccc1)C(=O)CCC(=O)OC
InChIInChI=1S/C17H24N2O5/c1-3-19(15(20)9-10-16(21)23-2)12-11-18-17(22)24-13-14-7-5-4-6-8-14/h4-8H,3,9-13H2,1-2H3,(H,18,22)
InChIKeyWCXSKUCDDNAMEP-UHFFFAOYSA-N
XLogP1.71
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-aminoethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamic acid
CID 151534176
benzyl N-[3-(diethylamino)propyl]carbamate
CID 127503567
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
ethyl 3-oxo-5-(phenylmethoxycarbonylamino)pentanoate
CID 15195445
benzyl N-[3-[butyl(hydroxy)amino]-3-oxopropyl]carbamate
CID 87061313
methyl 3-[[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 118927964
benzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 139472317
acetyloxymethyl 4-[2-[2-(acetyloxymethoxycarbonylamino)ethyl-phenylmethoxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate
CID 159896930
benzyl N-[2-[bis(2-hydroxyethyl)amino]ethyl]carbamate
CID 23510764
benzyl N-[2-(butanoylamino)ethyl]carbamate
CID 130774623
cyclodecapentaenylmethyl N-[2-[bis(2-aminoethyl)amino]ethyl]carbamate
CID 163963342
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258

Frequently Asked Questions

What is the IUPAC name of methyl 4-[ethyl-[2-(phenylmethoxycarbonylamino)ethyl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[ethyl-[2-(phenylmethoxycarbonylamino)ethyl]amino]-4-oxobutanoate (CID 143198719) is methyl 4-[ethyl-[2-(phenylmethoxycarbonylamino)ethyl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[ethyl-[2-(phenylmethoxycarbonylamino)ethyl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[ethyl-[2-(phenylmethoxycarbonylamino)ethyl]amino]-4-oxobutanoate is CCN(CCNC(=O)OCc1ccccc1)C(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-[ethyl-[2-(phenylmethoxycarbonylamino)ethyl]amino]-4-oxobutanoate?
The InChIKey is WCXSKUCDDNAMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-3-19(15(20)9-10-16(21)23-2)12-11-18-17(22)24-13-14-7-5-4-6-8-14/h4-8H,3,9-13H2,1-2H3,(H,18,22).
What are the key properties of methyl 4-[ethyl-[2-(phenylmethoxycarbonylamino)ethyl]amino]-4-oxobutanoate?
methyl 4-[ethyl-[2-(phenylmethoxycarbonylamino)ethyl]amino]-4-oxobutanoate has a molecular weight of 336.39 g/mol, XLogP of 1.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[ethyl-[2-(phenylmethoxycarbonylamino)ethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 143198719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).