[1-[(2-chloroacetyl)amino]-2-phenylethyl]phosphonic acid

C10H13ClNO4P — CID 14210110

IUPAC[1-[(2-chloroacetyl)amino]-2-phenylethyl]phosphonic acid
SMILESO=C(CCl)NC(Cc1ccccc1)P(=O)(O)O
InChIInChI=1S/C10H13ClNO4P/c11-7-9(13)12-10(17(14,15)16)6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,12,13)(H2,14,15,16)
InChIKeyODVLAJPWINLMRZ-UHFFFAOYSA-N
MW277.64 g/mol
LogP1.09
Rot. Bonds5

About [1-[(2-chloroacetyl)amino]-2-phenylethyl]phosphonic acid

[1-[(2-chloroacetyl)amino]-2-phenylethyl]phosphonic acid (PubChem CID 14210110) has the molecular formula C10H13ClNO4P and a molecular weight of 277.64 g/mol. Its IUPAC name is [1-[(2-chloroacetyl)amino]-2-phenylethyl]phosphonic acid.

Molecular Properties

Compound Name[1-[(2-chloroacetyl)amino]-2-phenylethyl]phosphonic acid
PubChem CID14210110
Molecular FormulaC10H13ClNO4P
Molecular Weight277.64 g/mol
Exact Mass277.03
IUPAC Name[1-[(2-chloroacetyl)amino]-2-phenylethyl]phosphonic acid
SMILESO=C(CCl)NC(Cc1ccccc1)P(=O)(O)O
InChIInChI=1S/C10H13ClNO4P/c11-7-9(13)12-10(17(14,15)16)6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,12,13)(H2,14,15,16)
InChIKeyODVLAJPWINLMRZ-UHFFFAOYSA-N
XLogP1.09
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.64
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2-phenyl-1-phosphonoethyl)amino]methylphosphonic acid
CID 87272137
3-[(2-chloroacetyl)amino]-2-hydroxy-4-phenylbutanoic acid
CID 12945691
[1-benzamido-2-(3-fluorophenyl)ethyl]phosphonic acid
CID 100983027
N-[1-di(propan-2-yloxy)phosphoryl-2-phenylethyl]-2-phenylacetamide
CID 15696113
N-[(1R)-1-di(propan-2-yloxy)phosphoryl-2-phenylethyl]-2-phenylacetamide
CID 15696112
[1-[(2-aminoacetyl)amino]-2-phenylethyl]-(3-methoxy-3-oxopropyl)phosphinic acid;hydrochloride
CID 45261472
N'-(2-chloroacetyl)-2-phenylacetohydrazide
CID 1133001
(2R)-2-[[(1-acetamido-2-phenylethyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
CID 11406618
2-phenyl-N-[2-phenyl-1-[(2-phenylacetyl)amino]ethyl]acetamide
CID 71457306
3-chloro-N-(1-phenylpropan-2-yl)propanamide
CID 3550913
(2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 25021406
[(1R)-1-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]ethyl]phosphonic acid
CID 54374404

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloroacetyl)amino]-2-phenylethyl]phosphonic acid?
The IUPAC name of [1-[(2-chloroacetyl)amino]-2-phenylethyl]phosphonic acid (CID 14210110) is [1-[(2-chloroacetyl)amino]-2-phenylethyl]phosphonic acid.
What is the SMILES notation for [1-[(2-chloroacetyl)amino]-2-phenylethyl]phosphonic acid?
The canonical SMILES for [1-[(2-chloroacetyl)amino]-2-phenylethyl]phosphonic acid is O=C(CCl)NC(Cc1ccccc1)P(=O)(O)O.
What is the InChIKey of [1-[(2-chloroacetyl)amino]-2-phenylethyl]phosphonic acid?
The InChIKey is ODVLAJPWINLMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClNO4P/c11-7-9(13)12-10(17(14,15)16)6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,12,13)(H2,14,15,16).
What are the key properties of [1-[(2-chloroacetyl)amino]-2-phenylethyl]phosphonic acid?
[1-[(2-chloroacetyl)amino]-2-phenylethyl]phosphonic acid has a molecular weight of 277.64 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloroacetyl)amino]-2-phenylethyl]phosphonic acid is sourced from PubChem (CID 14210110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).