(2S)-2-[[chloro(phenyl)phosphoryl]-propan-2-yloxyamino]propanoic acid

C12H17ClNO4P — CID 141451984

IUPAC(2S)-2-[[chloro(phenyl)phosphoryl]-propan-2-yloxyamino]propanoic acid
SMILESCC(C)ON([C@@H](C)C(=O)O)P(=O)(Cl)c1ccccc1
InChIInChI=1S/C12H17ClNO4P/c1-9(2)18-14(10(3)12(15)16)19(13,17)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,15,16)/t10-,19?/m0/s1
InChIKeyKVYADISHNICZJW-IHBJSSOOSA-N
MW305.70 g/mol
LogP2.86
Rot. Bonds6

About (2S)-2-[[chloro(phenyl)phosphoryl]-propan-2-yloxyamino]propanoic acid

(2S)-2-[[chloro(phenyl)phosphoryl]-propan-2-yloxyamino]propanoic acid (PubChem CID 141451984) has the molecular formula C12H17ClNO4P and a molecular weight of 305.70 g/mol. Its IUPAC name is (2S)-2-[[chloro(phenyl)phosphoryl]-propan-2-yloxyamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[chloro(phenyl)phosphoryl]-propan-2-yloxyamino]propanoic acid
PubChem CID141451984
Molecular FormulaC12H17ClNO4P
Molecular Weight305.70 g/mol
Exact Mass305.06
IUPAC Name(2S)-2-[[chloro(phenyl)phosphoryl]-propan-2-yloxyamino]propanoic acid
SMILESCC(C)ON([C@@H](C)C(=O)O)P(=O)(Cl)c1ccccc1
InChIInChI=1S/C12H17ClNO4P/c1-9(2)18-14(10(3)12(15)16)19(13,17)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,15,16)/t10-,19?/m0/s1
InChIKeyKVYADISHNICZJW-IHBJSSOOSA-N
XLogP2.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.70
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[chloro(phenyl)phosphoryl]-propan-2-yloxyamino]propanoic acid?
The IUPAC name of (2S)-2-[[chloro(phenyl)phosphoryl]-propan-2-yloxyamino]propanoic acid (CID 141451984) is (2S)-2-[[chloro(phenyl)phosphoryl]-propan-2-yloxyamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[chloro(phenyl)phosphoryl]-propan-2-yloxyamino]propanoic acid?
The canonical SMILES for (2S)-2-[[chloro(phenyl)phosphoryl]-propan-2-yloxyamino]propanoic acid is CC(C)ON([C@@H](C)C(=O)O)P(=O)(Cl)c1ccccc1.
What is the InChIKey of (2S)-2-[[chloro(phenyl)phosphoryl]-propan-2-yloxyamino]propanoic acid?
The InChIKey is KVYADISHNICZJW-IHBJSSOOSA-N. The full InChI is InChI=1S/C12H17ClNO4P/c1-9(2)18-14(10(3)12(15)16)19(13,17)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,15,16)/t10-,19?/m0/s1.
What are the key properties of (2S)-2-[[chloro(phenyl)phosphoryl]-propan-2-yloxyamino]propanoic acid?
(2S)-2-[[chloro(phenyl)phosphoryl]-propan-2-yloxyamino]propanoic acid has a molecular weight of 305.70 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[chloro(phenyl)phosphoryl]-propan-2-yloxyamino]propanoic acid is sourced from PubChem (CID 141451984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).