methyl N-[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C16H32N2O6 — CID 175713309

IUPACmethyl N-[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCOC(CN(CC(C)CC)C(=O)C(CO)NC(=O)OC)OCC
InChIInChI=1S/C16H32N2O6/c1-6-12(4)9-18(10-14(23-7-2)24-8-3)15(20)13(11-19)17-16(21)22-5/h12-14,19H,6-11H2,1-5H3,(H,17,21)
InChIKeyKLVNVDSPZMINCR-UHFFFAOYSA-N
MW348.44 g/mol
LogP0.98
Rot. Bonds12

About methyl N-[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

methyl N-[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 175713309) has the molecular formula C16H32N2O6 and a molecular weight of 348.44 g/mol. Its IUPAC name is methyl N-[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID175713309
Molecular FormulaC16H32N2O6
Molecular Weight348.44 g/mol
Exact Mass348.23
IUPAC Namemethyl N-[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCOC(CN(CC(C)CC)C(=O)C(CO)NC(=O)OC)OCC
InChIInChI=1S/C16H32N2O6/c1-6-12(4)9-18(10-14(23-7-2)24-8-3)15(20)13(11-19)17-16(21)22-5/h12-14,19H,6-11H2,1-5H3,(H,17,21)
InChIKeyKLVNVDSPZMINCR-UHFFFAOYSA-N
XLogP0.98
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(2,2-diethoxyethyl)-3-hydroxy-N-(2-methylbutyl)propanamide
CID 169005613
ethyl N-[3-[[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate
CID 175985142
2-amino-N-(2,2-diethoxyethyl)-4-methyl-N-(2-methylbutyl)pentanamide
CID 169005620
[3-[[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] carbamate
CID 175449259
(2S)-N-(2,2-dimethoxyethyl)-2-formamido-N-(2-methylbutyl)propanamide
CID 163281668
(2S)-N-(2,2-dimethoxyethyl)-N-(2-methylbutyl)-2-(oxomethylamino)propanamide;fermium
CID 163281667
methyl N-[1-(diethylamino)-1-oxopropan-2-yl]carbamate
CID 115590943
tert-butyl N-[(2S)-1-[benzyl(2,2-diethoxyethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
CID 139757414
methyl 3-hydroxy-2-(2-methylpropoxycarbonylamino)propanoate
CID 43407128
methyl N-[(4S)-6-methyl-5-oxooctan-4-yl]carbamate
CID 88946224
ethyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 89138775
(2S)-4-amino-2-[[ethyl(2-methylbutyl)carbamoyl]amino]-4-oxobutanoic acid
CID 79470692

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 175713309) is methyl N-[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCOC(CN(CC(C)CC)C(=O)C(CO)NC(=O)OC)OCC.
What is the InChIKey of methyl N-[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is KLVNVDSPZMINCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O6/c1-6-12(4)9-18(10-14(23-7-2)24-8-3)15(20)13(11-19)17-16(21)22-5/h12-14,19H,6-11H2,1-5H3,(H,17,21).
What are the key properties of methyl N-[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
methyl N-[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 348.44 g/mol, XLogP of 0.98, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175713309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).