(4S)-4-[2-[ethyl(methyl)amino]ethylcarbamoyloxy]dodecanoic acid

C18H36N2O4 — CID 146628583

IUPAC(4S)-4-[2-[ethyl(methyl)amino]ethylcarbamoyloxy]dodecanoic acid
SMILESCCCCCCCC[C@@H](CCC(=O)O)OC(=O)NCCN(C)CC
InChIInChI=1S/C18H36N2O4/c1-4-6-7-8-9-10-11-16(12-13-17(21)22)24-18(23)19-14-15-20(3)5-2/h16H,4-15H2,1-3H3,(H,19,23)(H,21,22)/t16-/m0/s1
InChIKeyXMGCPNDSRGJBKB-INIZCTEOSA-N
MW344.50 g/mol
LogP3.65
Rot. Bonds15

About (4S)-4-[2-[ethyl(methyl)amino]ethylcarbamoyloxy]dodecanoic acid

(4S)-4-[2-[ethyl(methyl)amino]ethylcarbamoyloxy]dodecanoic acid (PubChem CID 146628583) has the molecular formula C18H36N2O4 and a molecular weight of 344.50 g/mol. Its IUPAC name is (4S)-4-[2-[ethyl(methyl)amino]ethylcarbamoyloxy]dodecanoic acid.

Molecular Properties

Compound Name(4S)-4-[2-[ethyl(methyl)amino]ethylcarbamoyloxy]dodecanoic acid
PubChem CID146628583
Molecular FormulaC18H36N2O4
Molecular Weight344.50 g/mol
Exact Mass344.27
IUPAC Name(4S)-4-[2-[ethyl(methyl)amino]ethylcarbamoyloxy]dodecanoic acid
SMILESCCCCCCCC[C@@H](CCC(=O)O)OC(=O)NCCN(C)CC
InChIInChI=1S/C18H36N2O4/c1-4-6-7-8-9-10-11-16(12-13-17(21)22)24-18(23)19-14-15-20(3)5-2/h16H,4-15H2,1-3H3,(H,19,23)(H,21,22)/t16-/m0/s1
InChIKeyXMGCPNDSRGJBKB-INIZCTEOSA-N
XLogP3.65
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[2-(diethylamino)ethylcarbamoyloxy]decanoate
CID 175983071
4-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]butanoic acid
CID 174259161
3-(undecan-4-yloxycarbonylamino)propyl 3-[methyl-[3-[methyl-[3-oxo-3-[3-(undecan-4-yloxycarbonylamino)propoxy]propyl]amino]propyl]amino]propanoate
CID 177084840
4-tetracosanoyloxyicosanoic acid
CID 133051659
4-hexadecanoyloxyheptadecanoic acid
CID 133048871
4-tetradecanoyloxydocosanoic acid
CID 133048429
4-acetyloxynonanoic acid
CID 168891082
4-methoxydodecanoic acid
CID 141170784
(4S)-4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoic acid
CID 125473253
pentatriaconta-1,3,5,7,9,11,13,15-octayn-18-yl N-[2-(dimethylamino)ethyl]carbamate
CID 59068226
[2-[2-(dimethylamino)ethylcarbamoyloxy]-3-hexadecanoyloxypropyl] hexadecanoate
CID 19361179
9-pentadecanoyloxynonadecanoic acid
CID 138160959

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[ethyl(methyl)amino]ethylcarbamoyloxy]dodecanoic acid?
The IUPAC name of (4S)-4-[2-[ethyl(methyl)amino]ethylcarbamoyloxy]dodecanoic acid (CID 146628583) is (4S)-4-[2-[ethyl(methyl)amino]ethylcarbamoyloxy]dodecanoic acid.
What is the SMILES notation for (4S)-4-[2-[ethyl(methyl)amino]ethylcarbamoyloxy]dodecanoic acid?
The canonical SMILES for (4S)-4-[2-[ethyl(methyl)amino]ethylcarbamoyloxy]dodecanoic acid is CCCCCCCC[C@@H](CCC(=O)O)OC(=O)NCCN(C)CC.
What is the InChIKey of (4S)-4-[2-[ethyl(methyl)amino]ethylcarbamoyloxy]dodecanoic acid?
The InChIKey is XMGCPNDSRGJBKB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H36N2O4/c1-4-6-7-8-9-10-11-16(12-13-17(21)22)24-18(23)19-14-15-20(3)5-2/h16H,4-15H2,1-3H3,(H,19,23)(H,21,22)/t16-/m0/s1.
What are the key properties of (4S)-4-[2-[ethyl(methyl)amino]ethylcarbamoyloxy]dodecanoic acid?
(4S)-4-[2-[ethyl(methyl)amino]ethylcarbamoyloxy]dodecanoic acid has a molecular weight of 344.50 g/mol, XLogP of 3.65, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[ethyl(methyl)amino]ethylcarbamoyloxy]dodecanoic acid is sourced from PubChem (CID 146628583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).