4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid

C14H20N2O6 — CID 146416062

IUPAC4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid
SMILESCN(CC(CCC(=O)O)N(C)C(=O)/C=C\O)C(=O)/C=C\C=O
InChIInChI=1S/C14H20N2O6/c1-15(12(19)4-3-8-17)10-11(5-6-14(21)22)16(2)13(20)7-9-18/h3-4,7-9,11,18H,5-6,10H2,1-2H3,(H,21,22)/b4-3-,9-7-
InChIKeyDEBCZGRGMWVORX-DDYVKQNKSA-N
MW312.32 g/mol
LogP-0.04
Rot. Bonds9

About 4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid

4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid (PubChem CID 146416062) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is 4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid
PubChem CID146416062
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Name4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid
SMILESCN(CC(CCC(=O)O)N(C)C(=O)/C=C\O)C(=O)/C=C\C=O
InChIInChI=1S/C14H20N2O6/c1-15(12(19)4-3-8-17)10-11(5-6-14(21)22)16(2)13(20)7-9-18/h3-4,7-9,11,18H,5-6,10H2,1-2H3,(H,21,22)/b4-3-,9-7-
InChIKeyDEBCZGRGMWVORX-DDYVKQNKSA-N
XLogP-0.04
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid?
The IUPAC name of 4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid (CID 146416062) is 4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for 4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid?
The canonical SMILES for 4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid is CN(CC(CCC(=O)O)N(C)C(=O)/C=C\O)C(=O)/C=C\C=O.
What is the InChIKey of 4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid?
The InChIKey is DEBCZGRGMWVORX-DDYVKQNKSA-N. The full InChI is InChI=1S/C14H20N2O6/c1-15(12(19)4-3-8-17)10-11(5-6-14(21)22)16(2)13(20)7-9-18/h3-4,7-9,11,18H,5-6,10H2,1-2H3,(H,21,22)/b4-3-,9-7-.
What are the key properties of 4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid?
4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid has a molecular weight of 312.32 g/mol, XLogP of -0.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 146416062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).