(E)-2-[(1-butanoylpiperidine-2-carbonyl)amino]hex-4-enoic acid

C16H26N2O4 — CID 120692821

IUPAC(E)-2-[(1-butanoylpiperidine-2-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C1CCCCN1C(=O)CCC)C(=O)O
InChIInChI=1S/C16H26N2O4/c1-3-5-9-12(16(21)22)17-15(20)13-10-6-7-11-18(13)14(19)8-4-2/h3,5,12-13H,4,6-11H2,1-2H3,(H,17,20)(H,21,22)/b5-3+
InChIKeyLSTOEADAOKOQML-HWKANZROSA-N
MW310.39 g/mol
LogP1.70
Rot. Bonds7

About (E)-2-[(1-butanoylpiperidine-2-carbonyl)amino]hex-4-enoic acid

(E)-2-[(1-butanoylpiperidine-2-carbonyl)amino]hex-4-enoic acid (PubChem CID 120692821) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is (E)-2-[(1-butanoylpiperidine-2-carbonyl)amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(1-butanoylpiperidine-2-carbonyl)amino]hex-4-enoic acid
PubChem CID120692821
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name(E)-2-[(1-butanoylpiperidine-2-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C1CCCCN1C(=O)CCC)C(=O)O
InChIInChI=1S/C16H26N2O4/c1-3-5-9-12(16(21)22)17-15(20)13-10-6-7-11-18(13)14(19)8-4-2/h3,5,12-13H,4,6-11H2,1-2H3,(H,17,20)(H,21,22)/b5-3+
InChIKeyLSTOEADAOKOQML-HWKANZROSA-N
XLogP1.70
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(2S)-1-butanoylpiperidine-2-carbonyl]amino]pentanoic acid
CID 97338754
3-[(1-butanoylpiperidine-2-carbonyl)amino]butanoic acid
CID 119221180
(2S)-2-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-3-hydroxypentanedioic acid
CID 174901808
1-butanoyl-N-methylpyrrolidine-2-carboxamide
CID 61060939
(E)-2-[(1-benzylpyrrolidine-2-carbonyl)amino]hex-4-enoic acid
CID 120694302
(2S)-3-hydroxy-2-[[(2S)-1-[2-(tetradecanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 175706142
(2S)-1-butanoyl-N-cyclopropylpyrrolidine-2-carboxamide
CID 142833452
ethyl 2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]pent-4-enoate
CID 143815717
(2S)-2-[[(2S)-1-[2-(butylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 142945754
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid;hydrochloride
CID 139607955
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-butylpentanedioic acid
CID 67061894
(2R)-1-butanoyl-N-[(2S)-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
CID 94033051

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(1-butanoylpiperidine-2-carbonyl)amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[(1-butanoylpiperidine-2-carbonyl)amino]hex-4-enoic acid (CID 120692821) is (E)-2-[(1-butanoylpiperidine-2-carbonyl)amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[(1-butanoylpiperidine-2-carbonyl)amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[(1-butanoylpiperidine-2-carbonyl)amino]hex-4-enoic acid is C/C=C/CC(NC(=O)C1CCCCN1C(=O)CCC)C(=O)O.
What is the InChIKey of (E)-2-[(1-butanoylpiperidine-2-carbonyl)amino]hex-4-enoic acid?
The InChIKey is LSTOEADAOKOQML-HWKANZROSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-3-5-9-12(16(21)22)17-15(20)13-10-6-7-11-18(13)14(19)8-4-2/h3,5,12-13H,4,6-11H2,1-2H3,(H,17,20)(H,21,22)/b5-3+.
What are the key properties of (E)-2-[(1-butanoylpiperidine-2-carbonyl)amino]hex-4-enoic acid?
(E)-2-[(1-butanoylpiperidine-2-carbonyl)amino]hex-4-enoic acid has a molecular weight of 310.39 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(1-butanoylpiperidine-2-carbonyl)amino]hex-4-enoic acid is sourced from PubChem (CID 120692821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).