(E)-but-2-enedioic acid;ethyl (2S)-2-[[2-aminoethylsulfanyl(ethoxy)phosphoryl]amino]propanoate

C13H25N2O8PS — CID 175908952

IUPAC(E)-but-2-enedioic acid;ethyl (2S)-2-[[2-aminoethylsulfanyl(ethoxy)phosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(OCC)SCCN.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C9H21N2O4PS.C4H4O4/c1-4-14-9(12)8(3)11-16(13,15-5-2)17-7-6-10;5-3(6)1-2-4(7)8/h8H,4-7,10H2,1-3H3,(H,11,13);1-2H,(H,5,6)(H,7,8)/b;2-1+/t8-,16?;/m0./s1
InChIKeyKCTGYRFUPZVHRB-VCRYYGMPSA-N
MW400.39 g/mol
LogP1.08
Rot. Bonds11

About (E)-but-2-enedioic acid;ethyl (2S)-2-[[2-aminoethylsulfanyl(ethoxy)phosphoryl]amino]propanoate

(E)-but-2-enedioic acid;ethyl (2S)-2-[[2-aminoethylsulfanyl(ethoxy)phosphoryl]amino]propanoate (PubChem CID 175908952) has the molecular formula C13H25N2O8PS and a molecular weight of 400.39 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;ethyl (2S)-2-[[2-aminoethylsulfanyl(ethoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;ethyl (2S)-2-[[2-aminoethylsulfanyl(ethoxy)phosphoryl]amino]propanoate
PubChem CID175908952
Molecular FormulaC13H25N2O8PS
Molecular Weight400.39 g/mol
Exact Mass400.11
IUPAC Name(E)-but-2-enedioic acid;ethyl (2S)-2-[[2-aminoethylsulfanyl(ethoxy)phosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(OCC)SCCN.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C9H21N2O4PS.C4H4O4/c1-4-14-9(12)8(3)11-16(13,15-5-2)17-7-6-10;5-3(6)1-2-4(7)8/h8H,4-7,10H2,1-3H3,(H,11,13);1-2H,(H,5,6)(H,7,8)/b;2-1+/t8-,16?;/m0./s1
InChIKeyKCTGYRFUPZVHRB-VCRYYGMPSA-N
XLogP1.08
TPSA165.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;ethyl (2S)-2-[[2-aminoethylsulfanyl(ethoxy)phosphoryl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[ethoxy(hydroxy)phosphoryl]amino]propanoic acid
CID 159867621
(2R)-2-[[ethoxy(hydroxy)phosphoryl]amino]propanoic acid;tungsten
CID 170514941
ethyl (2S)-2-[[amino(2-aminoethylsulfanyl)phosphoryl]-silylamino]propanoate
CID 174086005
N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-phenoxyphosphonamidic acid
CID 141478072
ethyl (2S)-2-[[chloro(methoxymethyl)phosphoryl]amino]propanoate
CID 130324026
(1-ethoxy-1-oxopropan-2-yl)carbamic acid
CID 58928687
5-ethoxy-4-methyl-5-oxopent-2-enoic acid
CID 54460089
ethyl 2-[[dimethyl(methylimino)-λ5-phosphanyl]amino]propanoate
CID 58445974
(E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid
CID 135380311
(E)-but-2-enedioic acid;ethanamine
CID 173189224
ethyl 2-[[dimethyl(methylimino)-λ5-phosphanyl]amino]propanoate;methane
CID 161235723
ethyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]propanoate
CID 112691084

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;ethyl (2S)-2-[[2-aminoethylsulfanyl(ethoxy)phosphoryl]amino]propanoate?
The IUPAC name of (E)-but-2-enedioic acid;ethyl (2S)-2-[[2-aminoethylsulfanyl(ethoxy)phosphoryl]amino]propanoate (CID 175908952) is (E)-but-2-enedioic acid;ethyl (2S)-2-[[2-aminoethylsulfanyl(ethoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for (E)-but-2-enedioic acid;ethyl (2S)-2-[[2-aminoethylsulfanyl(ethoxy)phosphoryl]amino]propanoate?
The canonical SMILES for (E)-but-2-enedioic acid;ethyl (2S)-2-[[2-aminoethylsulfanyl(ethoxy)phosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(OCC)SCCN.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;ethyl (2S)-2-[[2-aminoethylsulfanyl(ethoxy)phosphoryl]amino]propanoate?
The InChIKey is KCTGYRFUPZVHRB-VCRYYGMPSA-N. The full InChI is InChI=1S/C9H21N2O4PS.C4H4O4/c1-4-14-9(12)8(3)11-16(13,15-5-2)17-7-6-10;5-3(6)1-2-4(7)8/h8H,4-7,10H2,1-3H3,(H,11,13);1-2H,(H,5,6)(H,7,8)/b;2-1+/t8-,16?;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;ethyl (2S)-2-[[2-aminoethylsulfanyl(ethoxy)phosphoryl]amino]propanoate?
(E)-but-2-enedioic acid;ethyl (2S)-2-[[2-aminoethylsulfanyl(ethoxy)phosphoryl]amino]propanoate has a molecular weight of 400.39 g/mol, XLogP of 1.08, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;ethyl (2S)-2-[[2-aminoethylsulfanyl(ethoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 175908952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).