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

C15H19ClNO3P — CID 102239502

IUPACmethyl (2S)-2-[[chloro(ethenyl)phosphoryl]-prop-2-enylamino]-3-phenylpropanoate
SMILESC=CCN([C@@H](Cc1ccccc1)C(=O)OC)P(=O)(Cl)C=C
InChIInChI=1S/C15H19ClNO3P/c1-4-11-17(21(16,19)5-2)14(15(18)20-3)12-13-9-7-6-8-10-13/h4-10,14H,1-2,11-12H2,3H3/t14-,21?/m0/s1
InChIKeyXAXVIIWZKBASKV-YXWRBFHGSA-N
MW327.75 g/mol
LogP3.83
Rot. Bonds8

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

methyl (2S)-2-[[chloro(ethenyl)phosphoryl]-prop-2-enylamino]-3-phenylpropanoate (PubChem CID 102239502) has the molecular formula C15H19ClNO3P and a molecular weight of 327.75 g/mol. Its IUPAC name is methyl (2S)-2-[[chloro(ethenyl)phosphoryl]-prop-2-enylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[chloro(ethenyl)phosphoryl]-prop-2-enylamino]-3-phenylpropanoate
PubChem CID102239502
Molecular FormulaC15H19ClNO3P
Molecular Weight327.75 g/mol
Exact Mass327.08
IUPAC Namemethyl (2S)-2-[[chloro(ethenyl)phosphoryl]-prop-2-enylamino]-3-phenylpropanoate
SMILESC=CCN([C@@H](Cc1ccccc1)C(=O)OC)P(=O)(Cl)C=C
InChIInChI=1S/C15H19ClNO3P/c1-4-11-17(21(16,19)5-2)14(15(18)20-3)12-13-9-7-6-8-10-13/h4-10,14H,1-2,11-12H2,3H3/t14-,21?/m0/s1
InChIKeyXAXVIIWZKBASKV-YXWRBFHGSA-N
XLogP3.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.75
LogP ≤ 53.83
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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Related Compounds

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Methyl 2-isocyano-3-phenylpropanoate
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methyl (2S)-2-(methylamino)-3-phenylpropanoate hydrochloride
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1-Piperazineacetic acid, alpha-benzyl-4-methyl-, methyl ester
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Ethyl 3-phenyl-2-((prop-2-en-1-yl)amino)propanoate
CID 55063338
Benzenemethanaminium, N-[1-[(hexyloxy)carbonyl]undecyl]-N,N-dimethyl-, chloride
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(2S)-2-(dimethylamino)-3-phenylpropanoicacidhydrochloride
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N-methyl-D-phenylalanine methyl ester hydrochloride
CID 67675751
methyl (2S)-2-(methylamino)-3-phenylpropanoate
CID 7021804
methyl (2R,5R)-5-benzyl-2-methyl-1,2-dihydropyrrole-5-carboxylate
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6-Benzyl-1-methyl-piperidine-2-carboxylic acid ethyl ester
CID 10682845

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[chloro(ethenyl)phosphoryl]-prop-2-enylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[chloro(ethenyl)phosphoryl]-prop-2-enylamino]-3-phenylpropanoate (CID 102239502) is methyl (2S)-2-[[chloro(ethenyl)phosphoryl]-prop-2-enylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[chloro(ethenyl)phosphoryl]-prop-2-enylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[chloro(ethenyl)phosphoryl]-prop-2-enylamino]-3-phenylpropanoate is C=CCN([C@@H](Cc1ccccc1)C(=O)OC)P(=O)(Cl)C=C.
What is the InChIKey of methyl (2S)-2-[[chloro(ethenyl)phosphoryl]-prop-2-enylamino]-3-phenylpropanoate?
The InChIKey is XAXVIIWZKBASKV-YXWRBFHGSA-N. The full InChI is InChI=1S/C15H19ClNO3P/c1-4-11-17(21(16,19)5-2)14(15(18)20-3)12-13-9-7-6-8-10-13/h4-10,14H,1-2,11-12H2,3H3/t14-,21?/m0/s1.
What are the key properties of methyl (2S)-2-[[chloro(ethenyl)phosphoryl]-prop-2-enylamino]-3-phenylpropanoate?
methyl (2S)-2-[[chloro(ethenyl)phosphoryl]-prop-2-enylamino]-3-phenylpropanoate has a molecular weight of 327.75 g/mol, XLogP of 3.83, 8 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-phenylpropanoate is sourced from PubChem (CID 102239502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).