(Z)-4-[[1-carboxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobut-2-enoic acid

C13H20N2O7 — CID 134257997

IUPAC(Z)-4-[[1-carboxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobut-2-enoic acid
SMILESCN(CC(NC(=O)/C=C\C(=O)O)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O7/c1-13(2,3)22-12(21)15(4)7-8(11(19)20)14-9(16)5-6-10(17)18/h5-6,8H,7H2,1-4H3,(H,14,16)(H,17,18)(H,19,20)/b6-5-
InChIKeyVLZGZSPNANRUAP-WAYWQWQTSA-N
MW316.31 g/mol
LogP0.06
Rot. Bonds6

About (Z)-4-[[1-carboxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobut-2-enoic acid

(Z)-4-[[1-carboxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobut-2-enoic acid (PubChem CID 134257997) has the molecular formula C13H20N2O7 and a molecular weight of 316.31 g/mol. Its IUPAC name is (Z)-4-[[1-carboxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[1-carboxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobut-2-enoic acid
PubChem CID134257997
Molecular FormulaC13H20N2O7
Molecular Weight316.31 g/mol
Exact Mass316.13
IUPAC Name(Z)-4-[[1-carboxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobut-2-enoic acid
SMILESCN(CC(NC(=O)/C=C\C(=O)O)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O7/c1-13(2,3)22-12(21)15(4)7-8(11(19)20)14-9(16)5-6-10(17)18/h5-6,8H,7H2,1-4H3,(H,14,16)(H,17,18)(H,19,20)/b6-5-
InChIKeyVLZGZSPNANRUAP-WAYWQWQTSA-N
XLogP0.06
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-4-[[1-carboxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobut-2-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[1-carboxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[1-carboxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobut-2-enoic acid (CID 134257997) is (Z)-4-[[1-carboxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[1-carboxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[1-carboxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobut-2-enoic acid is CN(CC(NC(=O)/C=C\C(=O)O)C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (Z)-4-[[1-carboxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is VLZGZSPNANRUAP-WAYWQWQTSA-N. The full InChI is InChI=1S/C13H20N2O7/c1-13(2,3)22-12(21)15(4)7-8(11(19)20)14-9(16)5-6-10(17)18/h5-6,8H,7H2,1-4H3,(H,14,16)(H,17,18)(H,19,20)/b6-5-.
What are the key properties of (Z)-4-[[1-carboxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobut-2-enoic acid?
(Z)-4-[[1-carboxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 316.31 g/mol, XLogP of 0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[1-carboxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 134257997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).