methyl (2S)-2-[[chloro(ethenyl)phosphoryl]-prop-2-enylamino]-3-methylbutanoate

C11H19ClNO3P — CID 134885761

IUPACmethyl (2S)-2-[[chloro(ethenyl)phosphoryl]-prop-2-enylamino]-3-methylbutanoate
SMILESC=CCN([C@H](C(=O)OC)C(C)C)P(=O)(Cl)C=C
InChIInChI=1S/C11H19ClNO3P/c1-6-8-13(17(12,15)7-2)10(9(3)4)11(14)16-5/h6-7,9-10H,1-2,8H2,3-5H3/t10-,17?/m0/s1
InChIKeyUSFWWVFRJOEPOM-YOZOHBORSA-N
MW279.70 g/mol
LogP3.25
Rot. Bonds7

About methyl (2S)-2-[[chloro(ethenyl)phosphoryl]-prop-2-enylamino]-3-methylbutanoate

methyl (2S)-2-[[chloro(ethenyl)phosphoryl]-prop-2-enylamino]-3-methylbutanoate (PubChem CID 134885761) has the molecular formula C11H19ClNO3P and a molecular weight of 279.70 g/mol. Its IUPAC name is methyl (2S)-2-[[chloro(ethenyl)phosphoryl]-prop-2-enylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[chloro(ethenyl)phosphoryl]-prop-2-enylamino]-3-methylbutanoate
PubChem CID134885761
Molecular FormulaC11H19ClNO3P
Molecular Weight279.70 g/mol
Exact Mass279.08
IUPAC Namemethyl (2S)-2-[[chloro(ethenyl)phosphoryl]-prop-2-enylamino]-3-methylbutanoate
SMILESC=CCN([C@H](C(=O)OC)C(C)C)P(=O)(Cl)C=C
InChIInChI=1S/C11H19ClNO3P/c1-6-8-13(17(12,15)7-2)10(9(3)4)11(14)16-5/h6-7,9-10H,1-2,8H2,3-5H3/t10-,17?/m0/s1
InChIKeyUSFWWVFRJOEPOM-YOZOHBORSA-N
XLogP3.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 53.25
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[chloro(ethenyl)phosphoryl]-prop-2-enylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[chloro(ethenyl)phosphoryl]-prop-2-enylamino]-3-methylbutanoate (CID 134885761) is methyl (2S)-2-[[chloro(ethenyl)phosphoryl]-prop-2-enylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[chloro(ethenyl)phosphoryl]-prop-2-enylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[chloro(ethenyl)phosphoryl]-prop-2-enylamino]-3-methylbutanoate is C=CCN([C@H](C(=O)OC)C(C)C)P(=O)(Cl)C=C.
What is the InChIKey of methyl (2S)-2-[[chloro(ethenyl)phosphoryl]-prop-2-enylamino]-3-methylbutanoate?
The InChIKey is USFWWVFRJOEPOM-YOZOHBORSA-N. The full InChI is InChI=1S/C11H19ClNO3P/c1-6-8-13(17(12,15)7-2)10(9(3)4)11(14)16-5/h6-7,9-10H,1-2,8H2,3-5H3/t10-,17?/m0/s1.
What are the key properties of methyl (2S)-2-[[chloro(ethenyl)phosphoryl]-prop-2-enylamino]-3-methylbutanoate?
methyl (2S)-2-[[chloro(ethenyl)phosphoryl]-prop-2-enylamino]-3-methylbutanoate has a molecular weight of 279.70 g/mol, XLogP of 3.25, 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(ethenyl)phosphoryl]-prop-2-enylamino]-3-methylbutanoate is sourced from PubChem (CID 134885761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).