2-[formyl-[2-[methyl-[(Z)-1-[(Z)-prop-2-enylideneamino]prop-1-enyl]amino]ethyl]amino]acetic acid

C12H19N3O3 — CID 143199348

IUPAC2-[formyl-[2-[methyl-[(Z)-1-[(Z)-prop-2-enylideneamino]prop-1-enyl]amino]ethyl]amino]acetic acid
SMILESC=C/C=N\C(=C/C)N(C)CCN(C=O)CC(=O)O
InChIInChI=1S/C12H19N3O3/c1-4-6-13-11(5-2)14(3)7-8-15(10-16)9-12(17)18/h4-6,10H,1,7-9H2,2-3H3,(H,17,18)/b11-5+,13-6-
InChIKeyZKJDMAKIDHCNOI-PDGPDOJCSA-N
MW253.30 g/mol
LogP0.58
Rot. Bonds9

About 2-[formyl-[2-[methyl-[(Z)-1-[(Z)-prop-2-enylideneamino]prop-1-enyl]amino]ethyl]amino]acetic acid

2-[formyl-[2-[methyl-[(Z)-1-[(Z)-prop-2-enylideneamino]prop-1-enyl]amino]ethyl]amino]acetic acid (PubChem CID 143199348) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[formyl-[2-[methyl-[(Z)-1-[(Z)-prop-2-enylideneamino]prop-1-enyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[formyl-[2-[methyl-[(Z)-1-[(Z)-prop-2-enylideneamino]prop-1-enyl]amino]ethyl]amino]acetic acid
PubChem CID143199348
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-[formyl-[2-[methyl-[(Z)-1-[(Z)-prop-2-enylideneamino]prop-1-enyl]amino]ethyl]amino]acetic acid
SMILESC=C/C=N\C(=C/C)N(C)CCN(C=O)CC(=O)O
InChIInChI=1S/C12H19N3O3/c1-4-6-13-11(5-2)14(3)7-8-15(10-16)9-12(17)18/h4-6,10H,1,7-9H2,2-3H3,(H,17,18)/b11-5+,13-6-
InChIKeyZKJDMAKIDHCNOI-PDGPDOJCSA-N
XLogP0.58
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[Methyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 43356265
Methyl 2-[methyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]acetate
CID 43431615
2-[Ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 54901216
2-[Butan-2-yl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 54925779
Methyl 2-[ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]acetate
CID 54979639
Methyl 2-[[2-(2-oxopyrimidin-1-yl)acetyl]-propylamino]acetate
CID 55006048
2-[[2-(2-Oxopyrimidin-1-yl)acetyl]-propan-2-ylamino]acetic acid
CID 60832213
2-[[2-(2-Oxopyrimidin-1-yl)acetyl]-propylamino]acetic acid
CID 61011691
2-[2-Methoxyethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 61537245
Methyl 2-[(2-methoxy-2-oxoethyl)-[2-(2-oxopyrimidin-1-yl)acetyl]amino]acetate
CID 62953795
2-[2-Methylpropyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 63072568
2-[Carboxymethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 63650228

Frequently Asked Questions

What is the IUPAC name of 2-[formyl-[2-[methyl-[(Z)-1-[(Z)-prop-2-enylideneamino]prop-1-enyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[formyl-[2-[methyl-[(Z)-1-[(Z)-prop-2-enylideneamino]prop-1-enyl]amino]ethyl]amino]acetic acid (CID 143199348) is 2-[formyl-[2-[methyl-[(Z)-1-[(Z)-prop-2-enylideneamino]prop-1-enyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[formyl-[2-[methyl-[(Z)-1-[(Z)-prop-2-enylideneamino]prop-1-enyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[formyl-[2-[methyl-[(Z)-1-[(Z)-prop-2-enylideneamino]prop-1-enyl]amino]ethyl]amino]acetic acid is C=C/C=N\C(=C/C)N(C)CCN(C=O)CC(=O)O.
What is the InChIKey of 2-[formyl-[2-[methyl-[(Z)-1-[(Z)-prop-2-enylideneamino]prop-1-enyl]amino]ethyl]amino]acetic acid?
The InChIKey is ZKJDMAKIDHCNOI-PDGPDOJCSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-4-6-13-11(5-2)14(3)7-8-15(10-16)9-12(17)18/h4-6,10H,1,7-9H2,2-3H3,(H,17,18)/b11-5+,13-6-.
What are the key properties of 2-[formyl-[2-[methyl-[(Z)-1-[(Z)-prop-2-enylideneamino]prop-1-enyl]amino]ethyl]amino]acetic acid?
2-[formyl-[2-[methyl-[(Z)-1-[(Z)-prop-2-enylideneamino]prop-1-enyl]amino]ethyl]amino]acetic acid has a molecular weight of 253.30 g/mol, XLogP of 0.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[formyl-[2-[methyl-[(Z)-1-[(Z)-prop-2-enylideneamino]prop-1-enyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 143199348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).