methyl (2S)-2-[[chloro(methyl)phosphoryl]-prop-2-enylamino]-4-methylpentanoate

C11H21ClNO3P — CID 11346561

IUPACmethyl (2S)-2-[[chloro(methyl)phosphoryl]-prop-2-enylamino]-4-methylpentanoate
SMILESC=CCN([C@@H](CC(C)C)C(=O)OC)P(C)(=O)Cl
InChIInChI=1S/C11H21ClNO3P/c1-6-7-13(17(5,12)15)10(8-9(2)3)11(14)16-4/h6,9-10H,1,7-8H2,2-5H3/t10-,17?/m0/s1
InChIKeyNEBHKZLTLMBYCN-YOZOHBORSA-N
MW281.72 g/mol
LogP3.12
Rot. Bonds7

About methyl (2S)-2-[[chloro(methyl)phosphoryl]-prop-2-enylamino]-4-methylpentanoate

methyl (2S)-2-[[chloro(methyl)phosphoryl]-prop-2-enylamino]-4-methylpentanoate (PubChem CID 11346561) has the molecular formula C11H21ClNO3P and a molecular weight of 281.72 g/mol. Its IUPAC name is methyl (2S)-2-[[chloro(methyl)phosphoryl]-prop-2-enylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[chloro(methyl)phosphoryl]-prop-2-enylamino]-4-methylpentanoate
PubChem CID11346561
Molecular FormulaC11H21ClNO3P
Molecular Weight281.72 g/mol
Exact Mass281.09
IUPAC Namemethyl (2S)-2-[[chloro(methyl)phosphoryl]-prop-2-enylamino]-4-methylpentanoate
SMILESC=CCN([C@@H](CC(C)C)C(=O)OC)P(C)(=O)Cl
InChIInChI=1S/C11H21ClNO3P/c1-6-7-13(17(5,12)15)10(8-9(2)3)11(14)16-4/h6,9-10H,1,7-8H2,2-5H3/t10-,17?/m0/s1
InChIKeyNEBHKZLTLMBYCN-YOZOHBORSA-N
XLogP3.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[chloro(methyl)phosphoryl]-prop-2-enylamino]-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[chloro(methyl)phosphoryl]-prop-2-enylamino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[chloro(methyl)phosphoryl]-prop-2-enylamino]-4-methylpentanoate (CID 11346561) is methyl (2S)-2-[[chloro(methyl)phosphoryl]-prop-2-enylamino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[chloro(methyl)phosphoryl]-prop-2-enylamino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[chloro(methyl)phosphoryl]-prop-2-enylamino]-4-methylpentanoate is C=CCN([C@@H](CC(C)C)C(=O)OC)P(C)(=O)Cl.
What is the InChIKey of methyl (2S)-2-[[chloro(methyl)phosphoryl]-prop-2-enylamino]-4-methylpentanoate?
The InChIKey is NEBHKZLTLMBYCN-YOZOHBORSA-N. The full InChI is InChI=1S/C11H21ClNO3P/c1-6-7-13(17(5,12)15)10(8-9(2)3)11(14)16-4/h6,9-10H,1,7-8H2,2-5H3/t10-,17?/m0/s1.
What are the key properties of methyl (2S)-2-[[chloro(methyl)phosphoryl]-prop-2-enylamino]-4-methylpentanoate?
methyl (2S)-2-[[chloro(methyl)phosphoryl]-prop-2-enylamino]-4-methylpentanoate has a molecular weight of 281.72 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[chloro(methyl)phosphoryl]-prop-2-enylamino]-4-methylpentanoate is sourced from PubChem (CID 11346561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).