2-[[(E)-but-2-enoyl]amino]hexanoic acid

C10H17NO3 — CID 43469928

IUPAC2-[[(E)-but-2-enoyl]amino]hexanoic acid
SMILESC/C=C/C(=O)NC(CCCC)C(=O)O
InChIInChI=1S/C10H17NO3/c1-3-5-7-8(10(13)14)11-9(12)6-4-2/h4,6,8H,3,5,7H2,1-2H3,(H,11,12)(H,13,14)/b6-4+
InChIKeyCFOUJDOSIMSWEO-GQCTYLIASA-N
MW199.25 g/mol
LogP1.32
Rot. Bonds6

About 2-[[(E)-but-2-enoyl]amino]hexanoic acid

2-[[(E)-but-2-enoyl]amino]hexanoic acid (PubChem CID 43469928) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-[[(E)-but-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[(E)-but-2-enoyl]amino]hexanoic acid
PubChem CID43469928
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name2-[[(E)-but-2-enoyl]amino]hexanoic acid
SMILESC/C=C/C(=O)NC(CCCC)C(=O)O
InChIInChI=1S/C10H17NO3/c1-3-5-7-8(10(13)14)11-9(12)6-4-2/h4,6,8H,3,5,7H2,1-2H3,(H,11,12)(H,13,14)/b6-4+
InChIKeyCFOUJDOSIMSWEO-GQCTYLIASA-N
XLogP1.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.32
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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Related Compounds

(2S)-6-amino-2-[[(E)-but-2-enoyl]amino]hexanoic acid
CID 22838750
2-(but-2-enoylamino)-3-sulfanylpropanoic acid
CID 175605206
2-[[(E)-but-2-enoyl]amino]-4-methylpentanoic acid
CID 24699814
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
2-[[(E)-hept-2-enoyl]amino]pentanedioic acid
CID 90258545
2-(1-carboxypentylamino)hexanoic acid
CID 22643835
(2S)-2-(ethylcarbamoylamino)hexanoic acid
CID 93057097
2-(prop-2-enoylamino)pentanoic acid
CID 18798141
(2S)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoic acid
CID 93031840
2-[[(2R)-2-aminopentanoyl]amino]hexanoic acid
CID 103869500
(2S)-2-(3-oxobutanoylamino)hexanoic acid
CID 119089590
2-[[(E)-undec-2-enoyl]amino]pentanedioic acid
CID 90258065

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-but-2-enoyl]amino]hexanoic acid?
The IUPAC name of 2-[[(E)-but-2-enoyl]amino]hexanoic acid (CID 43469928) is 2-[[(E)-but-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for 2-[[(E)-but-2-enoyl]amino]hexanoic acid?
The canonical SMILES for 2-[[(E)-but-2-enoyl]amino]hexanoic acid is C/C=C/C(=O)NC(CCCC)C(=O)O.
What is the InChIKey of 2-[[(E)-but-2-enoyl]amino]hexanoic acid?
The InChIKey is CFOUJDOSIMSWEO-GQCTYLIASA-N. The full InChI is InChI=1S/C10H17NO3/c1-3-5-7-8(10(13)14)11-9(12)6-4-2/h4,6,8H,3,5,7H2,1-2H3,(H,11,12)(H,13,14)/b6-4+.
What are the key properties of 2-[[(E)-but-2-enoyl]amino]hexanoic acid?
2-[[(E)-but-2-enoyl]amino]hexanoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-but-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 43469928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).