methyl (2S)-3-(4-dimethylphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C15H24NO5PS — CID 122416909

IUPACmethyl (2S)-3-(4-dimethylphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1cc(P(C)(C)=O)cs1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H24NO5PS/c1-15(2,3)21-14(18)16-12(13(17)20-4)8-11-7-10(9-23-11)22(5,6)19/h7,9,12H,8H2,1-6H3,(H,16,18)/t12-/m0/s1
InChIKeyGJLIHMGWAQPJJP-LBPRGKRZSA-N
MW361.40 g/mol
LogP2.60
Rot. Bonds5

About methyl (2S)-3-(4-dimethylphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-(4-dimethylphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 122416909) has the molecular formula C15H24NO5PS and a molecular weight of 361.40 g/mol. Its IUPAC name is methyl (2S)-3-(4-dimethylphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-dimethylphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID122416909
Molecular FormulaC15H24NO5PS
Molecular Weight361.40 g/mol
Exact Mass361.11
IUPAC Namemethyl (2S)-3-(4-dimethylphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1cc(P(C)(C)=O)cs1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H24NO5PS/c1-15(2,3)21-14(18)16-12(13(17)20-4)8-11-7-10(9-23-11)22(5,6)19/h7,9,12H,8H2,1-6H3,(H,16,18)/t12-/m0/s1
InChIKeyGJLIHMGWAQPJJP-LBPRGKRZSA-N
XLogP2.60
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-diethoxyphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 126605388
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate
CID 162423961
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoate;hydrochloride
CID 156702107
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
methyl 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70088202
4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid
CID 58631279
4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid
CID 22147665
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-5-ylpropanoate
CID 118368540
methyl 3-(2-bromo-4,5-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123373152
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enylphenyl)propanoate
CID 14560595
methyl (2S)-3-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11760671

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-dimethylphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-(4-dimethylphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 122416909) is methyl (2S)-3-(4-dimethylphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-dimethylphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-dimethylphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1cc(P(C)(C)=O)cs1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-(4-dimethylphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is GJLIHMGWAQPJJP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H24NO5PS/c1-15(2,3)21-14(18)16-12(13(17)20-4)8-11-7-10(9-23-11)22(5,6)19/h7,9,12H,8H2,1-6H3,(H,16,18)/t12-/m0/s1.
What are the key properties of methyl (2S)-3-(4-dimethylphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-(4-dimethylphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 361.40 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-dimethylphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 122416909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).