(Z)-2-(4-carboxybutanoylamino)-5-(methylamino)-4-(methylideneamino)pent-4-enoic acid

C12H19N3O5 — CID 137427814

IUPAC(Z)-2-(4-carboxybutanoylamino)-5-(methylamino)-4-(methylideneamino)pent-4-enoic acid
SMILESC=N/C(=C\NC)CC(NC(=O)CCCC(=O)O)C(=O)O
InChIInChI=1S/C12H19N3O5/c1-13-7-8(14-2)6-9(12(19)20)15-10(16)4-3-5-11(17)18/h7,9,13H,2-6H2,1H3,(H,15,16)(H,17,18)(H,19,20)/b8-7-
InChIKeyVZTJVWHIBJHJLA-FPLPWBNLSA-N
MW285.30 g/mol
LogP-0.04
Rot. Bonds10

About (Z)-2-(4-carboxybutanoylamino)-5-(methylamino)-4-(methylideneamino)pent-4-enoic acid

(Z)-2-(4-carboxybutanoylamino)-5-(methylamino)-4-(methylideneamino)pent-4-enoic acid (PubChem CID 137427814) has the molecular formula C12H19N3O5 and a molecular weight of 285.30 g/mol. Its IUPAC name is (Z)-2-(4-carboxybutanoylamino)-5-(methylamino)-4-(methylideneamino)pent-4-enoic acid.

Molecular Properties

Compound Name(Z)-2-(4-carboxybutanoylamino)-5-(methylamino)-4-(methylideneamino)pent-4-enoic acid
PubChem CID137427814
Molecular FormulaC12H19N3O5
Molecular Weight285.30 g/mol
Exact Mass285.13
IUPAC Name(Z)-2-(4-carboxybutanoylamino)-5-(methylamino)-4-(methylideneamino)pent-4-enoic acid
SMILESC=N/C(=C\NC)CC(NC(=O)CCCC(=O)O)C(=O)O
InChIInChI=1S/C12H19N3O5/c1-13-7-8(14-2)6-9(12(19)20)15-10(16)4-3-5-11(17)18/h7,9,13H,2-6H2,1H3,(H,15,16)(H,17,18)(H,19,20)/b8-7-
InChIKeyVZTJVWHIBJHJLA-FPLPWBNLSA-N
XLogP-0.04
TPSA128.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-carboxybutanoylamino)butanedioic acid
CID 87693716
(2R)-2-(hexadecanoylamino)butanedioic acid
CID 14585950
disodium;(2S)-2-(hexanoylamino)butanedioic acid;hydride
CID 174918684
5-[[(1R)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 143725442
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 20586207
potassium;hydride;2-(tetradecanoylamino)butanedioic acid
CID 175453509
potassium;(2S)-2-(dodecanoylamino)butanedioic acid;hydride
CID 174413671
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
2-(butanoylamino)butanedioic acid;zinc
CID 174973870
(2S)-2-(3-carboxypropanoylamino)hexanedioic acid
CID 134130455
(2R)-2-(5-aminohexanoylamino)hexanedioic acid
CID 107835557

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-carboxybutanoylamino)-5-(methylamino)-4-(methylideneamino)pent-4-enoic acid?
The IUPAC name of (Z)-2-(4-carboxybutanoylamino)-5-(methylamino)-4-(methylideneamino)pent-4-enoic acid (CID 137427814) is (Z)-2-(4-carboxybutanoylamino)-5-(methylamino)-4-(methylideneamino)pent-4-enoic acid.
What is the SMILES notation for (Z)-2-(4-carboxybutanoylamino)-5-(methylamino)-4-(methylideneamino)pent-4-enoic acid?
The canonical SMILES for (Z)-2-(4-carboxybutanoylamino)-5-(methylamino)-4-(methylideneamino)pent-4-enoic acid is C=N/C(=C\NC)CC(NC(=O)CCCC(=O)O)C(=O)O.
What is the InChIKey of (Z)-2-(4-carboxybutanoylamino)-5-(methylamino)-4-(methylideneamino)pent-4-enoic acid?
The InChIKey is VZTJVWHIBJHJLA-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H19N3O5/c1-13-7-8(14-2)6-9(12(19)20)15-10(16)4-3-5-11(17)18/h7,9,13H,2-6H2,1H3,(H,15,16)(H,17,18)(H,19,20)/b8-7-.
What are the key properties of (Z)-2-(4-carboxybutanoylamino)-5-(methylamino)-4-(methylideneamino)pent-4-enoic acid?
(Z)-2-(4-carboxybutanoylamino)-5-(methylamino)-4-(methylideneamino)pent-4-enoic acid has a molecular weight of 285.30 g/mol, XLogP of -0.04, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-carboxybutanoylamino)-5-(methylamino)-4-(methylideneamino)pent-4-enoic acid is sourced from PubChem (CID 137427814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).