ethyl (Z)-2,3-diamino-3-(methylamino)prop-2-enoate

C6H13N3O2 — CID 89294285

IUPACethyl (Z)-2,3-diamino-3-(methylamino)prop-2-enoate
SMILESCCOC(=O)/C(N)=C(\N)NC
InChIInChI=1S/C6H13N3O2/c1-3-11-6(10)4(7)5(8)9-2/h9H,3,7-8H2,1-2H3/b5-4-
InChIKeyOWWCJFZGVDJJIP-PLNGDYQASA-N
MW159.19 g/mol
LogP-1.14
Rot. Bonds3

About ethyl (Z)-2,3-diamino-3-(methylamino)prop-2-enoate

ethyl (Z)-2,3-diamino-3-(methylamino)prop-2-enoate (PubChem CID 89294285) has the molecular formula C6H13N3O2 and a molecular weight of 159.19 g/mol. Its IUPAC name is ethyl (Z)-2,3-diamino-3-(methylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2,3-diamino-3-(methylamino)prop-2-enoate
PubChem CID89294285
Molecular FormulaC6H13N3O2
Molecular Weight159.19 g/mol
Exact Mass159.10
IUPAC Nameethyl (Z)-2,3-diamino-3-(methylamino)prop-2-enoate
SMILESCCOC(=O)/C(N)=C(\N)NC
InChIInChI=1S/C6H13N3O2/c1-3-11-6(10)4(7)5(8)9-2/h9H,3,7-8H2,1-2H3/b5-4-
InChIKeyOWWCJFZGVDJJIP-PLNGDYQASA-N
XLogP-1.14
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-amino-3-chlorobut-2-enedioate
CID 71341053
CID 159370772
CID 159370772
ethyl (Z)-2-amino-3-aminosulfanylbut-2-enoate
CID 164861592
bis(ethyl 2-amino-3-methylbut-2-enoate);sulfuric acid
CID 174852993
diethyl 2,4,7,9-tetraoxodecanedioate
CID 46708599
ethyl 2-oxo(213C)propanoate
CID 71309469
ethyl 3,3-dicyano-2-(methylamino)prop-2-enoate
CID 12531499
ethyl N-(methylcarbamoylamino)carbamate
CID 568737
ethyl N-methylcarbamate;formaldehyde
CID 160650405
1-O-ethyl 3-O-methyl 2-oxopropanedioate
CID 547672
ethyl carbamate
CID 161409576
ethyl carbamate
CID 21202847

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2,3-diamino-3-(methylamino)prop-2-enoate?
The IUPAC name of ethyl (Z)-2,3-diamino-3-(methylamino)prop-2-enoate (CID 89294285) is ethyl (Z)-2,3-diamino-3-(methylamino)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2,3-diamino-3-(methylamino)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2,3-diamino-3-(methylamino)prop-2-enoate is CCOC(=O)/C(N)=C(\N)NC.
What is the InChIKey of ethyl (Z)-2,3-diamino-3-(methylamino)prop-2-enoate?
The InChIKey is OWWCJFZGVDJJIP-PLNGDYQASA-N. The full InChI is InChI=1S/C6H13N3O2/c1-3-11-6(10)4(7)5(8)9-2/h9H,3,7-8H2,1-2H3/b5-4-.
What are the key properties of ethyl (Z)-2,3-diamino-3-(methylamino)prop-2-enoate?
ethyl (Z)-2,3-diamino-3-(methylamino)prop-2-enoate has a molecular weight of 159.19 g/mol, XLogP of -1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2,3-diamino-3-(methylamino)prop-2-enoate is sourced from PubChem (CID 89294285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).