[(2S)-3-carboxy-2-[[(1S)-1-phenylethyl]amino]propyl]-trimethylazanium chloride

C15H25ClN2O2 — CID 67829395

IUPAC[(2S)-3-carboxy-2-[[(1S)-1-phenylethyl]amino]propyl]-trimethylazanium chloride
SMILESC[C@H](N[C@@H](CC(=O)O)C[N+](C)(C)C)c1ccccc1.[Cl-]
InChIInChI=1S/C15H24N2O2.ClH/c1-12(13-8-6-5-7-9-13)16-14(10-15(18)19)11-17(2,3)4;/h5-9,12,14,16H,10-11H2,1-4H3;1H/t12-,14-;/m0./s1
InChIKeyCWOOKIQLRFRPIV-KYSPHBLOSA-N
MW300.83 g/mol
LogP-1.11
Rot. Bonds7

About [(2S)-3-carboxy-2-[[(1S)-1-phenylethyl]amino]propyl]-trimethylazanium chloride

[(2S)-3-carboxy-2-[[(1S)-1-phenylethyl]amino]propyl]-trimethylazanium chloride (PubChem CID 67829395) has the molecular formula C15H25ClN2O2 and a molecular weight of 300.83 g/mol. Its IUPAC name is [(2S)-3-carboxy-2-[[(1S)-1-phenylethyl]amino]propyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[(2S)-3-carboxy-2-[[(1S)-1-phenylethyl]amino]propyl]-trimethylazanium chloride
PubChem CID67829395
Molecular FormulaC15H25ClN2O2
Molecular Weight300.83 g/mol
Exact Mass300.16
IUPAC Name[(2S)-3-carboxy-2-[[(1S)-1-phenylethyl]amino]propyl]-trimethylazanium chloride
SMILESC[C@H](N[C@@H](CC(=O)O)C[N+](C)(C)C)c1ccccc1.[Cl-]
InChIInChI=1S/C15H24N2O2.ClH/c1-12(13-8-6-5-7-9-13)16-14(10-15(18)19)11-17(2,3)4;/h5-9,12,14,16H,10-11H2,1-4H3;1H/t12-,14-;/m0./s1
InChIKeyCWOOKIQLRFRPIV-KYSPHBLOSA-N
XLogP-1.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63868252
(E)-3-(1-phenylethylamino)hex-4-enoic acid
CID 70277932
[(2R)-2-benzamido-4-methoxy-4-oxobutyl]-trimethylazanium chloride
CID 70361695
trimethyl-[(2R)-2-phenylpropyl]azanium
CID 1425543
(Z)-but-2-enedioic acid;(3S)-3-[[(1R)-1-phenylethyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
CID 71253135
3-methyl-4-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 66667433
N-[(1R)-1-phenylethyl]pentan-3-amine;hydrochloride
CID 22831493
(3R)-3-(benzhydrylamino)butanoic acid
CID 69229544
2-(1-phenylethylamino)propanoic acid;hydrochloride
CID 75479950
dimethyl (3R)-3-[[(1S)-1-phenylethyl]amino]heptanedioate
CID 11822956
methyl (3S)-5-phenyl-3-[[(1R)-1-phenylethyl]amino]pentanoate
CID 70071367
3-hydroxy-2-(1-phenylethylamino)propanoic acid
CID 15922108

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-carboxy-2-[[(1S)-1-phenylethyl]amino]propyl]-trimethylazanium chloride?
The IUPAC name of [(2S)-3-carboxy-2-[[(1S)-1-phenylethyl]amino]propyl]-trimethylazanium chloride (CID 67829395) is [(2S)-3-carboxy-2-[[(1S)-1-phenylethyl]amino]propyl]-trimethylazanium chloride.
What is the SMILES notation for [(2S)-3-carboxy-2-[[(1S)-1-phenylethyl]amino]propyl]-trimethylazanium chloride?
The canonical SMILES for [(2S)-3-carboxy-2-[[(1S)-1-phenylethyl]amino]propyl]-trimethylazanium chloride is C[C@H](N[C@@H](CC(=O)O)C[N+](C)(C)C)c1ccccc1.[Cl-].
What is the InChIKey of [(2S)-3-carboxy-2-[[(1S)-1-phenylethyl]amino]propyl]-trimethylazanium chloride?
The InChIKey is CWOOKIQLRFRPIV-KYSPHBLOSA-N. The full InChI is InChI=1S/C15H24N2O2.ClH/c1-12(13-8-6-5-7-9-13)16-14(10-15(18)19)11-17(2,3)4;/h5-9,12,14,16H,10-11H2,1-4H3;1H/t12-,14-;/m0./s1.
What are the key properties of [(2S)-3-carboxy-2-[[(1S)-1-phenylethyl]amino]propyl]-trimethylazanium chloride?
[(2S)-3-carboxy-2-[[(1S)-1-phenylethyl]amino]propyl]-trimethylazanium chloride has a molecular weight of 300.83 g/mol, XLogP of -1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-carboxy-2-[[(1S)-1-phenylethyl]amino]propyl]-trimethylazanium chloride is sourced from PubChem (CID 67829395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).