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

C14H19ClNO3P — CID 102239497

IUPACmethyl (2S)-2-[[chloro(methyl)phosphoryl]-prop-2-enylamino]-3-phenylpropanoate
SMILESC=CCN([C@@H](Cc1ccccc1)C(=O)OC)P(C)(=O)Cl
InChIInChI=1S/C14H19ClNO3P/c1-4-10-16(20(3,15)18)13(14(17)19-2)11-12-8-6-5-7-9-12/h4-9,13H,1,10-11H2,2-3H3/t13-,20?/m0/s1
InChIKeyFQYZQDQLONAVTK-SZQRVLIRSA-N
MW315.74 g/mol
LogP3.32
Rot. Bonds7

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

methyl (2S)-2-[[chloro(methyl)phosphoryl]-prop-2-enylamino]-3-phenylpropanoate (PubChem CID 102239497) has the molecular formula C14H19ClNO3P and a molecular weight of 315.74 g/mol. Its IUPAC name is methyl (2S)-2-[[chloro(methyl)phosphoryl]-prop-2-enylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[chloro(methyl)phosphoryl]-prop-2-enylamino]-3-phenylpropanoate
PubChem CID102239497
Molecular FormulaC14H19ClNO3P
Molecular Weight315.74 g/mol
Exact Mass315.08
IUPAC Namemethyl (2S)-2-[[chloro(methyl)phosphoryl]-prop-2-enylamino]-3-phenylpropanoate
SMILESC=CCN([C@@H](Cc1ccccc1)C(=O)OC)P(C)(=O)Cl
InChIInChI=1S/C14H19ClNO3P/c1-4-10-16(20(3,15)18)13(14(17)19-2)11-12-8-6-5-7-9-12/h4-9,13H,1,10-11H2,2-3H3/t13-,20?/m0/s1
InChIKeyFQYZQDQLONAVTK-SZQRVLIRSA-N
XLogP3.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.74
LogP ≤ 53.32
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

Phenylalanine betaine
CID 16745393
Methyl 2-phenyl-2-(pyrrolidin-1-yl)acetate
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Methyl 2-(azepan-1-yl)-2-phenylacetate hydrochloride
CID 5339549
dimethyl (2R,5R)-5-benzyl-2-methyl-2H-pyrrole-1,5-dicarboxylate
CID 5459719
methyl (2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate
CID 5459717
Methyl 2-isocyano-3-phenylpropanoate
CID 2734779
methyl (2S)-2-(methylamino)-3-phenylpropanoate hydrochloride
CID 56845437
1-Piperazineacetic acid, alpha-benzyl-4-methyl-, methyl ester
CID 201850
Ethyl 3-phenyl-2-((prop-2-en-1-yl)amino)propanoate
CID 55063338
Benzenemethanaminium, N-[1-[(hexyloxy)carbonyl]undecyl]-N,N-dimethyl-, chloride
CID 11965147
(2S)-2-(dimethylamino)-3-phenylpropanoicacidhydrochloride
CID 66900158
N-methyl-D-phenylalanine methyl ester hydrochloride
CID 67675751

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[chloro(methyl)phosphoryl]-prop-2-enylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[chloro(methyl)phosphoryl]-prop-2-enylamino]-3-phenylpropanoate (CID 102239497) is methyl (2S)-2-[[chloro(methyl)phosphoryl]-prop-2-enylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[chloro(methyl)phosphoryl]-prop-2-enylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[chloro(methyl)phosphoryl]-prop-2-enylamino]-3-phenylpropanoate is C=CCN([C@@H](Cc1ccccc1)C(=O)OC)P(C)(=O)Cl.
What is the InChIKey of methyl (2S)-2-[[chloro(methyl)phosphoryl]-prop-2-enylamino]-3-phenylpropanoate?
The InChIKey is FQYZQDQLONAVTK-SZQRVLIRSA-N. The full InChI is InChI=1S/C14H19ClNO3P/c1-4-10-16(20(3,15)18)13(14(17)19-2)11-12-8-6-5-7-9-12/h4-9,13H,1,10-11H2,2-3H3/t13-,20?/m0/s1.
What are the key properties of methyl (2S)-2-[[chloro(methyl)phosphoryl]-prop-2-enylamino]-3-phenylpropanoate?
methyl (2S)-2-[[chloro(methyl)phosphoryl]-prop-2-enylamino]-3-phenylpropanoate has a molecular weight of 315.74 g/mol, XLogP of 3.32, 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]-3-phenylpropanoate is sourced from PubChem (CID 102239497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).