2-[4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]oxyethyl-trimethylazanium

C18H27N2O6+ — CID 13474837

IUPAC2-[4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H26N2O6/c1-20(2,3)11-12-25-16(21)10-9-15(17(22)23)19-18(24)26-13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H-,19,22,23,24)/p+1
InChIKeyCKBSNOKDGYPVHR-UHFFFAOYSA-O
MW367.42 g/mol
LogP1.40
Rot. Bonds10

About 2-[4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]oxyethyl-trimethylazanium

2-[4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]oxyethyl-trimethylazanium (PubChem CID 13474837) has the molecular formula C18H27N2O6+ and a molecular weight of 367.42 g/mol. Its IUPAC name is 2-[4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]oxyethyl-trimethylazanium
PubChem CID13474837
Molecular FormulaC18H27N2O6+
Molecular Weight367.42 g/mol
Exact Mass367.19
IUPAC Name2-[4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H26N2O6/c1-20(2,3)11-12-25-16(21)10-9-15(17(22)23)19-18(24)26-13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H-,19,22,23,24)/p+1
InChIKeyCKBSNOKDGYPVHR-UHFFFAOYSA-O
XLogP1.40
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 71289865
(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid
CID 102479995
5-oxo-5-phenylmethoxy-2-(propan-2-yloxycarbonylamino)pentanoic acid
CID 143664209
(2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 67830750
6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102124237
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-(phenylmethoxycarbonylamino)ethoxy]pentanoic acid
CID 175969101
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
(2S)-2-(carbamoylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 174272208
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 129369915
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754

Frequently Asked Questions

What is the IUPAC name of 2-[4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]oxyethyl-trimethylazanium (CID 13474837) is 2-[4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]oxyethyl-trimethylazanium?
The InChIKey is CKBSNOKDGYPVHR-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26N2O6/c1-20(2,3)11-12-25-16(21)10-9-15(17(22)23)19-18(24)26-13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H-,19,22,23,24)/p+1.
What are the key properties of 2-[4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]oxyethyl-trimethylazanium?
2-[4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]oxyethyl-trimethylazanium has a molecular weight of 367.42 g/mol, XLogP of 1.40, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 13474837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).