2-[[(Z)-2-cyano-3-ethoxy-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetic acid

C9H12N2O4S — CID 95929287

IUPAC2-[[(Z)-2-cyano-3-ethoxy-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetic acid
SMILESCCOC(=O)/C(C#N)=C(/NCC(=O)O)SC
InChIInChI=1S/C9H12N2O4S/c1-3-15-9(14)6(4-10)8(16-2)11-5-7(12)13/h11H,3,5H2,1-2H3,(H,12,13)/b8-6-
InChIKeyOPVJWTPXJFIFPF-VURMDHGXSA-N
MW244.27 g/mol
LogP0.32
Rot. Bonds6

About 2-[[(Z)-2-cyano-3-ethoxy-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetic acid

2-[[(Z)-2-cyano-3-ethoxy-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetic acid (PubChem CID 95929287) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-ethoxy-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-ethoxy-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetic acid
PubChem CID95929287
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name2-[[(Z)-2-cyano-3-ethoxy-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetic acid
SMILESCCOC(=O)/C(C#N)=C(/NCC(=O)O)SC
InChIInChI=1S/C9H12N2O4S/c1-3-15-9(14)6(4-10)8(16-2)11-5-7(12)13/h11H,3,5H2,1-2H3,(H,12,13)/b8-6-
InChIKeyOPVJWTPXJFIFPF-VURMDHGXSA-N
XLogP0.32
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(Z)-2-cyano-3-ethoxy-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

diethyl 2-cyano-3-hydroxybut-2-enedioate
CID 72531814
ethyl (E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-methylsulfanylprop-2-enoate
CID 131736126
ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate
CID 166593676
ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate
CID 5075569
ethyl 2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate
CID 4653028
ethyl 2-[[(E)-3-(4-chlorophenyl)-2-cyano-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetate
CID 2819250
ethyl (E)-3-[4-(4-chlorophenoxy)anilino]-2-cyano-3-methylsulfanylprop-2-enoate
CID 10834180
ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate
CID 14173175
ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
CID 159853173
CID 159853173
ethyl (E)-2-cyano-3-methylpent-2-enoate
CID 3034577
ethyl 3-cyano-3-methylsulfanyl-2-sulfanylprop-2-enoate
CID 71410896

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-ethoxy-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-ethoxy-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetic acid (CID 95929287) is 2-[[(Z)-2-cyano-3-ethoxy-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-ethoxy-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-ethoxy-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetic acid is CCOC(=O)/C(C#N)=C(/NCC(=O)O)SC.
What is the InChIKey of 2-[[(Z)-2-cyano-3-ethoxy-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetic acid?
The InChIKey is OPVJWTPXJFIFPF-VURMDHGXSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-3-15-9(14)6(4-10)8(16-2)11-5-7(12)13/h11H,3,5H2,1-2H3,(H,12,13)/b8-6-.
What are the key properties of 2-[[(Z)-2-cyano-3-ethoxy-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetic acid?
2-[[(Z)-2-cyano-3-ethoxy-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetic acid has a molecular weight of 244.27 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-ethoxy-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetic acid is sourced from PubChem (CID 95929287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).