[butanoyl(formyl)amino] 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate

C13H18N2O6 — CID 171560937

IUPAC[butanoyl(formyl)amino] 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate
SMILESCCCC(=O)N(C=O)OC(=O)CCN(C)C(=O)/C=C\C=O
InChIInChI=1S/C13H18N2O6/c1-3-5-12(19)15(10-17)21-13(20)7-8-14(2)11(18)6-4-9-16/h4,6,9-10H,3,5,7-8H2,1-2H3/b6-4-
InChIKeyKTLRFBCILGZLLL-XQRVVYSFSA-N
MW298.29 g/mol
LogP-0.17
Rot. Bonds8

About [butanoyl(formyl)amino] 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate

[butanoyl(formyl)amino] 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate (PubChem CID 171560937) has the molecular formula C13H18N2O6 and a molecular weight of 298.29 g/mol. Its IUPAC name is [butanoyl(formyl)amino] 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate.

Molecular Properties

Compound Name[butanoyl(formyl)amino] 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate
PubChem CID171560937
Molecular FormulaC13H18N2O6
Molecular Weight298.29 g/mol
Exact Mass298.12
IUPAC Name[butanoyl(formyl)amino] 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate
SMILESCCCC(=O)N(C=O)OC(=O)CCN(C)C(=O)/C=C\C=O
InChIInChI=1S/C13H18N2O6/c1-3-5-12(19)15(10-17)21-13(20)7-8-14(2)11(18)6-4-9-16/h4,6,9-10H,3,5,7-8H2,1-2H3/b6-4-
InChIKeyKTLRFBCILGZLLL-XQRVVYSFSA-N
XLogP-0.17
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [butanoyl(formyl)amino] 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate?
The IUPAC name of [butanoyl(formyl)amino] 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate (CID 171560937) is [butanoyl(formyl)amino] 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate.
What is the SMILES notation for [butanoyl(formyl)amino] 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate?
The canonical SMILES for [butanoyl(formyl)amino] 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate is CCCC(=O)N(C=O)OC(=O)CCN(C)C(=O)/C=C\C=O.
What is the InChIKey of [butanoyl(formyl)amino] 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate?
The InChIKey is KTLRFBCILGZLLL-XQRVVYSFSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-3-5-12(19)15(10-17)21-13(20)7-8-14(2)11(18)6-4-9-16/h4,6,9-10H,3,5,7-8H2,1-2H3/b6-4-.
What are the key properties of [butanoyl(formyl)amino] 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate?
[butanoyl(formyl)amino] 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate has a molecular weight of 298.29 g/mol, XLogP of -0.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [butanoyl(formyl)amino] 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate is sourced from PubChem (CID 171560937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).