3-[[amino(hydroxy)phosphoryl]-(2-chloroethyl)amino]propanoic acid

C5H12ClN2O4P — CID 10082595

IUPAC3-[[amino(hydroxy)phosphoryl]-(2-chloroethyl)amino]propanoic acid
SMILESNP(=O)(O)N(CCCl)CCC(=O)O
InChIInChI=1S/C5H12ClN2O4P/c6-2-4-8(13(7,11)12)3-1-5(9)10/h1-4H2,(H,9,10)(H3,7,11,12)
InChIKeyNEALQSQFNOFAIR-UHFFFAOYSA-N
MW230.59 g/mol
LogP0.06
Rot. Bonds6

About 3-[[amino(hydroxy)phosphoryl]-(2-chloroethyl)amino]propanoic acid

3-[[amino(hydroxy)phosphoryl]-(2-chloroethyl)amino]propanoic acid (PubChem CID 10082595) has the molecular formula C5H12ClN2O4P and a molecular weight of 230.59 g/mol. Its IUPAC name is 3-[[amino(hydroxy)phosphoryl]-(2-chloroethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[amino(hydroxy)phosphoryl]-(2-chloroethyl)amino]propanoic acid
PubChem CID10082595
Molecular FormulaC5H12ClN2O4P
Molecular Weight230.59 g/mol
Exact Mass230.02
IUPAC Name3-[[amino(hydroxy)phosphoryl]-(2-chloroethyl)amino]propanoic acid
SMILESNP(=O)(O)N(CCCl)CCC(=O)O
InChIInChI=1S/C5H12ClN2O4P/c6-2-4-8(13(7,11)12)3-1-5(9)10/h1-4H2,(H,9,10)(H3,7,11,12)
InChIKeyNEALQSQFNOFAIR-UHFFFAOYSA-N
XLogP0.06
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.59
LogP ≤ 50.06
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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Frequently Asked Questions

What is the IUPAC name of 3-[[amino(hydroxy)phosphoryl]-(2-chloroethyl)amino]propanoic acid?
The IUPAC name of 3-[[amino(hydroxy)phosphoryl]-(2-chloroethyl)amino]propanoic acid (CID 10082595) is 3-[[amino(hydroxy)phosphoryl]-(2-chloroethyl)amino]propanoic acid.
What is the SMILES notation for 3-[[amino(hydroxy)phosphoryl]-(2-chloroethyl)amino]propanoic acid?
The canonical SMILES for 3-[[amino(hydroxy)phosphoryl]-(2-chloroethyl)amino]propanoic acid is NP(=O)(O)N(CCCl)CCC(=O)O.
What is the InChIKey of 3-[[amino(hydroxy)phosphoryl]-(2-chloroethyl)amino]propanoic acid?
The InChIKey is NEALQSQFNOFAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12ClN2O4P/c6-2-4-8(13(7,11)12)3-1-5(9)10/h1-4H2,(H,9,10)(H3,7,11,12).
What are the key properties of 3-[[amino(hydroxy)phosphoryl]-(2-chloroethyl)amino]propanoic acid?
3-[[amino(hydroxy)phosphoryl]-(2-chloroethyl)amino]propanoic acid has a molecular weight of 230.59 g/mol, XLogP of 0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino(hydroxy)phosphoryl]-(2-chloroethyl)amino]propanoic acid is sourced from PubChem (CID 10082595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).