[3-carboxy-2-(ethoxycarbonylamino)propyl]-trimethylazanium

C10H21N2O4+ — CID 167170567

IUPAC[3-carboxy-2-(ethoxycarbonylamino)propyl]-trimethylazanium
SMILESCCOC(=O)NC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C10H20N2O4/c1-5-16-10(15)11-8(6-9(13)14)7-12(2,3)4/h8H,5-7H2,1-4H3,(H-,11,13,14,15)/p+1
InChIKeyITBOHSPVDPPVSR-UHFFFAOYSA-O
MW233.29 g/mol
LogP0.28
Rot. Bonds6

About [3-carboxy-2-(ethoxycarbonylamino)propyl]-trimethylazanium

[3-carboxy-2-(ethoxycarbonylamino)propyl]-trimethylazanium (PubChem CID 167170567) has the molecular formula C10H21N2O4+ and a molecular weight of 233.29 g/mol. Its IUPAC name is [3-carboxy-2-(ethoxycarbonylamino)propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-(ethoxycarbonylamino)propyl]-trimethylazanium
PubChem CID167170567
Molecular FormulaC10H21N2O4+
Molecular Weight233.29 g/mol
Exact Mass233.15
IUPAC Name[3-carboxy-2-(ethoxycarbonylamino)propyl]-trimethylazanium
SMILESCCOC(=O)NC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C10H20N2O4/c1-5-16-10(15)11-8(6-9(13)14)7-12(2,3)4/h8H,5-7H2,1-4H3,(H-,11,13,14,15)/p+1
InChIKeyITBOHSPVDPPVSR-UHFFFAOYSA-O
XLogP0.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-Formamido-4-(trimethylazaniumyl)butanoate
CID 13393102
3-(Methoxycarbonylamino)-4-(trimethylazaniumyl)butanoate
CID 13393114
(3R)-3-amino-4-[(4-methoxy-4-oxobutyl)amino]-4-oxobutanoic acid
CID 44369379
(3R)-3-amino-4-[(3-butoxy-3-oxopropyl)amino]-4-oxobutanoic acid
CID 44369405
(3R)-3-amino-4-[[(2S)-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 44369433
(3R)-3-amino-4-[[(2S)-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 44369650
(3R)-3-amino-4-[[(2S)-4-ethoxybutan-2-yl]amino]-4-oxobutanoic acid
CID 44369822
(3S)-3-amino-4-[(4-methoxy-4-oxobutyl)amino]-4-oxobutanoic acid
CID 44383282
(3R)-3,4-bis({[(tert-butoxy)carbonyl]amino})butanoic acid
CID 44246100
(2-Acetamido-3-carboxypropyl)-trimethylazanium
CID 127170
[(2R)-2-acetamido-3-carboxypropyl]-trimethylazanium
CID 11127337
[(2R)-2-(butanoylamino)-3-carboxypropyl]-trimethylazanium
CID 13393113

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-(ethoxycarbonylamino)propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-(ethoxycarbonylamino)propyl]-trimethylazanium (CID 167170567) is [3-carboxy-2-(ethoxycarbonylamino)propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-(ethoxycarbonylamino)propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-(ethoxycarbonylamino)propyl]-trimethylazanium is CCOC(=O)NC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-(ethoxycarbonylamino)propyl]-trimethylazanium?
The InChIKey is ITBOHSPVDPPVSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H20N2O4/c1-5-16-10(15)11-8(6-9(13)14)7-12(2,3)4/h8H,5-7H2,1-4H3,(H-,11,13,14,15)/p+1.
What are the key properties of [3-carboxy-2-(ethoxycarbonylamino)propyl]-trimethylazanium?
[3-carboxy-2-(ethoxycarbonylamino)propyl]-trimethylazanium has a molecular weight of 233.29 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-(ethoxycarbonylamino)propyl]-trimethylazanium is sourced from PubChem (CID 167170567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).