[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propyl]-trimethylazanium

C15H23N2O4+ — CID 13393135

IUPAC[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H22N2O4/c1-17(2,3)10-13(9-14(18)19)16-15(20)21-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H-,16,18,19,20)/p+1/t13-/m1/s1
InChIKeyYDPNHEPKFBNVAV-CYBMUJFWSA-O
MW295.36 g/mol
LogP1.46
Rot. Bonds7

About [(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propyl]-trimethylazanium

[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propyl]-trimethylazanium (PubChem CID 13393135) has the molecular formula C15H23N2O4+ and a molecular weight of 295.36 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propyl]-trimethylazanium
PubChem CID13393135
Molecular FormulaC15H23N2O4+
Molecular Weight295.36 g/mol
Exact Mass295.17
IUPAC Name[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H22N2O4/c1-17(2,3)10-13(9-14(18)19)16-15(20)21-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H-,16,18,19,20)/p+1/t13-/m1/s1
InChIKeyYDPNHEPKFBNVAV-CYBMUJFWSA-O
XLogP1.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.46
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

5-oxo-5-phenylmethoxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 131859948
(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929
5-amino-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 152765825
5-hydroxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 129219869
methanesulfonate;trimethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]azanium
CID 86641208
[(2R)-3-carboxy-2-[(4-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium
CID 25065916
(3S)-3,7-bis(phenylmethoxycarbonylamino)heptanoic acid
CID 11418942
6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 130469519
benzyl N-(1-aminobutan-2-yl)carbamate;hydrochloride
CID 45072684
benzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate
CID 11780822
benzyl N-(1-amino-5-methyl-1-oxohexan-3-yl)carbamate
CID 67715838

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propyl]-trimethylazanium (CID 13393135) is [(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propyl]-trimethylazanium is C[N+](C)(C)C[C@@H](CC(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of [(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propyl]-trimethylazanium?
The InChIKey is YDPNHEPKFBNVAV-CYBMUJFWSA-O. The full InChI is InChI=1S/C15H22N2O4/c1-17(2,3)10-13(9-14(18)19)16-15(20)21-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H-,16,18,19,20)/p+1/t13-/m1/s1.
What are the key properties of [(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propyl]-trimethylazanium?
[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propyl]-trimethylazanium has a molecular weight of 295.36 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propyl]-trimethylazanium is sourced from PubChem (CID 13393135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).