4-[[(Z)-3-cyclopropylbut-2-enoyl]amino]pentanoic acid

C12H19NO3 — CID 115923964

IUPAC4-[[(Z)-3-cyclopropylbut-2-enoyl]amino]pentanoic acid
SMILESC/C(=C/C(=O)NC(C)CCC(=O)O)C1CC1
InChIInChI=1S/C12H19NO3/c1-8(10-4-5-10)7-11(14)13-9(2)3-6-12(15)16/h7,9-10H,3-6H2,1-2H3,(H,13,14)(H,15,16)/b8-7-
InChIKeyBGDWDKQRPJHWNQ-FPLPWBNLSA-N
MW225.29 g/mol
LogP1.71
Rot. Bonds6

About 4-[[(Z)-3-cyclopropylbut-2-enoyl]amino]pentanoic acid

4-[[(Z)-3-cyclopropylbut-2-enoyl]amino]pentanoic acid (PubChem CID 115923964) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-[[(Z)-3-cyclopropylbut-2-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-[[(Z)-3-cyclopropylbut-2-enoyl]amino]pentanoic acid
PubChem CID115923964
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name4-[[(Z)-3-cyclopropylbut-2-enoyl]amino]pentanoic acid
SMILESC/C(=C/C(=O)NC(C)CCC(=O)O)C1CC1
InChIInChI=1S/C12H19NO3/c1-8(10-4-5-10)7-11(14)13-9(2)3-6-12(15)16/h7,9-10H,3-6H2,1-2H3,(H,13,14)(H,15,16)/b8-7-
InChIKeyBGDWDKQRPJHWNQ-FPLPWBNLSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-cyclopropylbut-2-enoyl]amino]pentanoic acid?
The IUPAC name of 4-[[(Z)-3-cyclopropylbut-2-enoyl]amino]pentanoic acid (CID 115923964) is 4-[[(Z)-3-cyclopropylbut-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for 4-[[(Z)-3-cyclopropylbut-2-enoyl]amino]pentanoic acid?
The canonical SMILES for 4-[[(Z)-3-cyclopropylbut-2-enoyl]amino]pentanoic acid is C/C(=C/C(=O)NC(C)CCC(=O)O)C1CC1.
What is the InChIKey of 4-[[(Z)-3-cyclopropylbut-2-enoyl]amino]pentanoic acid?
The InChIKey is BGDWDKQRPJHWNQ-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H19NO3/c1-8(10-4-5-10)7-11(14)13-9(2)3-6-12(15)16/h7,9-10H,3-6H2,1-2H3,(H,13,14)(H,15,16)/b8-7-.
What are the key properties of 4-[[(Z)-3-cyclopropylbut-2-enoyl]amino]pentanoic acid?
4-[[(Z)-3-cyclopropylbut-2-enoyl]amino]pentanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-cyclopropylbut-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 115923964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).