methyl (2S)-2-[[1-ethoxycarbonyloxyethoxy(methyl)phosphoryl]amino]-3-methylbutanoate

C12H24NO7P — CID 126586894

IUPACmethyl (2S)-2-[[1-ethoxycarbonyloxyethoxy(methyl)phosphoryl]amino]-3-methylbutanoate
SMILESCCOC(=O)OC(C)OP(C)(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C12H24NO7P/c1-7-18-12(15)19-9(4)20-21(6,16)13-10(8(2)3)11(14)17-5/h8-10H,7H2,1-6H3,(H,13,16)/t9?,10-,21?/m0/s1
InChIKeyQSYOQTKPUFQZJN-ODQZVWNJSA-N
MW325.30 g/mol
LogP2.13
Rot. Bonds8

About methyl (2S)-2-[[1-ethoxycarbonyloxyethoxy(methyl)phosphoryl]amino]-3-methylbutanoate

methyl (2S)-2-[[1-ethoxycarbonyloxyethoxy(methyl)phosphoryl]amino]-3-methylbutanoate (PubChem CID 126586894) has the molecular formula C12H24NO7P and a molecular weight of 325.30 g/mol. Its IUPAC name is methyl (2S)-2-[[1-ethoxycarbonyloxyethoxy(methyl)phosphoryl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-ethoxycarbonyloxyethoxy(methyl)phosphoryl]amino]-3-methylbutanoate
PubChem CID126586894
Molecular FormulaC12H24NO7P
Molecular Weight325.30 g/mol
Exact Mass325.13
IUPAC Namemethyl (2S)-2-[[1-ethoxycarbonyloxyethoxy(methyl)phosphoryl]amino]-3-methylbutanoate
SMILESCCOC(=O)OC(C)OP(C)(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C12H24NO7P/c1-7-18-12(15)19-9(4)20-21(6,16)13-10(8(2)3)11(14)17-5/h8-10H,7H2,1-6H3,(H,13,16)/t9?,10-,21?/m0/s1
InChIKeyQSYOQTKPUFQZJN-ODQZVWNJSA-N
XLogP2.13
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[1,1-difluoroethyl(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl ethyl carbonate
CID 170229009
but-3-en-2-yl ethyl carbonate
CID 11137281
methyl 2-amino-2-ethoxycarbonyloxyacetate
CID 134425335
ethyl 1-propan-2-yloxyethyl carbonate
CID 118149585
4-O-(1-ethoxycarbonyloxyethyl) 1-O-methyl but-2-enedioate
CID 72529787
methyl 2-[[bis(2-chloroethyl)amino-ethoxyphosphoryl]amino]-3-methylbutanoate
CID 10044227
ethyl 2-methylpentan-3-yl carbonate
CID 23451734
ethanol;ethyl methyl carbonate
CID 161101393
CID 175269376
CID 175269376
diethyl carbonate;dimethyl carbonate;ethyl methyl carbonate
CID 87546918
1-ethoxycarbonyloxyethyl 2,2-dimethylpropanoate
CID 89402327
bis(1-ethoxycarbonyloxyethyl) hexanedioate
CID 87582906

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-ethoxycarbonyloxyethoxy(methyl)phosphoryl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[1-ethoxycarbonyloxyethoxy(methyl)phosphoryl]amino]-3-methylbutanoate (CID 126586894) is methyl (2S)-2-[[1-ethoxycarbonyloxyethoxy(methyl)phosphoryl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[1-ethoxycarbonyloxyethoxy(methyl)phosphoryl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[1-ethoxycarbonyloxyethoxy(methyl)phosphoryl]amino]-3-methylbutanoate is CCOC(=O)OC(C)OP(C)(=O)N[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-2-[[1-ethoxycarbonyloxyethoxy(methyl)phosphoryl]amino]-3-methylbutanoate?
The InChIKey is QSYOQTKPUFQZJN-ODQZVWNJSA-N. The full InChI is InChI=1S/C12H24NO7P/c1-7-18-12(15)19-9(4)20-21(6,16)13-10(8(2)3)11(14)17-5/h8-10H,7H2,1-6H3,(H,13,16)/t9?,10-,21?/m0/s1.
What are the key properties of methyl (2S)-2-[[1-ethoxycarbonyloxyethoxy(methyl)phosphoryl]amino]-3-methylbutanoate?
methyl (2S)-2-[[1-ethoxycarbonyloxyethoxy(methyl)phosphoryl]amino]-3-methylbutanoate has a molecular weight of 325.30 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-ethoxycarbonyloxyethoxy(methyl)phosphoryl]amino]-3-methylbutanoate is sourced from PubChem (CID 126586894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).