2-[[(1S)-1-carboxyethyl]carbamoyloxy]ethyl-triphenylphosphanium chloride

C24H25ClNO4P — CID 131881968

IUPAC2-[[(1S)-1-carboxyethyl]carbamoyloxy]ethyl-triphenylphosphanium chloride
SMILESC[C@H](NC(=O)OCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.[Cl-]
InChIInChI=1S/C24H24NO4P.ClH/c1-19(23(26)27)25-24(28)29-17-18-30(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22;/h2-16,19H,17-18H2,1H3,(H-,25,26,27,28);1H/t19-;/m0./s1
InChIKeyNIIHIJBWARHWQA-FYZYNONXSA-N
MW457.89 g/mol
LogP0.18
Rot. Bonds8

About 2-[[(1S)-1-carboxyethyl]carbamoyloxy]ethyl-triphenylphosphanium chloride

2-[[(1S)-1-carboxyethyl]carbamoyloxy]ethyl-triphenylphosphanium chloride (PubChem CID 131881968) has the molecular formula C24H25ClNO4P and a molecular weight of 457.89 g/mol. Its IUPAC name is 2-[[(1S)-1-carboxyethyl]carbamoyloxy]ethyl-triphenylphosphanium chloride.

Molecular Properties

Compound Name2-[[(1S)-1-carboxyethyl]carbamoyloxy]ethyl-triphenylphosphanium chloride
PubChem CID131881968
Molecular FormulaC24H25ClNO4P
Molecular Weight457.89 g/mol
Exact Mass457.12
IUPAC Name2-[[(1S)-1-carboxyethyl]carbamoyloxy]ethyl-triphenylphosphanium chloride
SMILESC[C@H](NC(=O)OCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.[Cl-]
InChIInChI=1S/C24H24NO4P.ClH/c1-19(23(26)27)25-24(28)29-17-18-30(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22;/h2-16,19H,17-18H2,1H3,(H-,25,26,27,28);1H/t19-;/m0./s1
InChIKeyNIIHIJBWARHWQA-FYZYNONXSA-N
XLogP0.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.89
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethoxycarbonylamino)propanoic acid
CID 78070578
acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid
CID 71437616
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
1,3-dichloropropan-2-one;2-(phenylmethoxycarbonylamino)propanoic acid
CID 20833192
(2S)-2-(hexoxycarbonylamino)propanoic acid
CID 139881168
benzyl N-[(2S)-1-azido-1-oxopropan-2-yl]carbamate
CID 135023789
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
2-[(3-methylphenyl)methoxycarbonylamino]propanoic acid
CID 90066967
(5-carboxy-3,4-dimethylpentyl)-triphenylphosphanium
CID 86733262
(3-methoxy-3-oxopropyl)-triphenylphosphanium
CID 6332300
1,3-dichloropropan-2-one;(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 170987626

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-carboxyethyl]carbamoyloxy]ethyl-triphenylphosphanium chloride?
The IUPAC name of 2-[[(1S)-1-carboxyethyl]carbamoyloxy]ethyl-triphenylphosphanium chloride (CID 131881968) is 2-[[(1S)-1-carboxyethyl]carbamoyloxy]ethyl-triphenylphosphanium chloride.
What is the SMILES notation for 2-[[(1S)-1-carboxyethyl]carbamoyloxy]ethyl-triphenylphosphanium chloride?
The canonical SMILES for 2-[[(1S)-1-carboxyethyl]carbamoyloxy]ethyl-triphenylphosphanium chloride is C[C@H](NC(=O)OCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.[Cl-].
What is the InChIKey of 2-[[(1S)-1-carboxyethyl]carbamoyloxy]ethyl-triphenylphosphanium chloride?
The InChIKey is NIIHIJBWARHWQA-FYZYNONXSA-N. The full InChI is InChI=1S/C24H24NO4P.ClH/c1-19(23(26)27)25-24(28)29-17-18-30(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22;/h2-16,19H,17-18H2,1H3,(H-,25,26,27,28);1H/t19-;/m0./s1.
What are the key properties of 2-[[(1S)-1-carboxyethyl]carbamoyloxy]ethyl-triphenylphosphanium chloride?
2-[[(1S)-1-carboxyethyl]carbamoyloxy]ethyl-triphenylphosphanium chloride has a molecular weight of 457.89 g/mol, XLogP of 0.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-carboxyethyl]carbamoyloxy]ethyl-triphenylphosphanium chloride is sourced from PubChem (CID 131881968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).