(2S)-2-[(2,5-dioxopyrrol-1-yl)-hexanoylamino]-3-methylbutanoic acid

C15H22N2O5 — CID 118277119

IUPAC(2S)-2-[(2,5-dioxopyrrol-1-yl)-hexanoylamino]-3-methylbutanoic acid
SMILESCCCCCC(=O)N([C@H](C(=O)O)C(C)C)N1C(=O)C=CC1=O
InChIInChI=1S/C15H22N2O5/c1-4-5-6-7-11(18)17(14(10(2)3)15(21)22)16-12(19)8-9-13(16)20/h8-10,14H,4-7H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeySKEHSMOFNLEESO-AWEZNQCLSA-N
MW310.35 g/mol
LogP1.34
Rot. Bonds8

About (2S)-2-[(2,5-dioxopyrrol-1-yl)-hexanoylamino]-3-methylbutanoic acid

(2S)-2-[(2,5-dioxopyrrol-1-yl)-hexanoylamino]-3-methylbutanoic acid (PubChem CID 118277119) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is (2S)-2-[(2,5-dioxopyrrol-1-yl)-hexanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,5-dioxopyrrol-1-yl)-hexanoylamino]-3-methylbutanoic acid
PubChem CID118277119
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Name(2S)-2-[(2,5-dioxopyrrol-1-yl)-hexanoylamino]-3-methylbutanoic acid
SMILESCCCCCC(=O)N([C@H](C(=O)O)C(C)C)N1C(=O)C=CC1=O
InChIInChI=1S/C15H22N2O5/c1-4-5-6-7-11(18)17(14(10(2)3)15(21)22)16-12(19)8-9-13(16)20/h8-10,14H,4-7H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeySKEHSMOFNLEESO-AWEZNQCLSA-N
XLogP1.34
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-maleoyl isoleucine
CID 16790024
Maleimidocaproic acid
CID 22352954
Maleimidocaproyl valine
CID 66850554
2-(2,5-Dioxopyrrol-1-yl)-4-methylpentanoic acid
CID 319939
N-succinimidyl acrylamidohexanoic acid
CID 129847113
(2S,3S)-2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid
CID 11564732
2-[(2,5-Dioxopyrrol-1-yl)-propanoylamino]hexanoic acid
CID 68673812
(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid
CID 68753882
2-[6-(2,5-Dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid
CID 68753883
2-[6-(2,5-Dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoic acid
CID 77196582
N-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanoyl]-N,2-dimethylalanine
CID 86685780
Maleimidocaproyl-valine alanine
CID 89501167

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,5-dioxopyrrol-1-yl)-hexanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(2,5-dioxopyrrol-1-yl)-hexanoylamino]-3-methylbutanoic acid (CID 118277119) is (2S)-2-[(2,5-dioxopyrrol-1-yl)-hexanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2,5-dioxopyrrol-1-yl)-hexanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(2,5-dioxopyrrol-1-yl)-hexanoylamino]-3-methylbutanoic acid is CCCCCC(=O)N([C@H](C(=O)O)C(C)C)N1C(=O)C=CC1=O.
What is the InChIKey of (2S)-2-[(2,5-dioxopyrrol-1-yl)-hexanoylamino]-3-methylbutanoic acid?
The InChIKey is SKEHSMOFNLEESO-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-4-5-6-7-11(18)17(14(10(2)3)15(21)22)16-12(19)8-9-13(16)20/h8-10,14H,4-7H2,1-3H3,(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-2-[(2,5-dioxopyrrol-1-yl)-hexanoylamino]-3-methylbutanoic acid?
(2S)-2-[(2,5-dioxopyrrol-1-yl)-hexanoylamino]-3-methylbutanoic acid has a molecular weight of 310.35 g/mol, XLogP of 1.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,5-dioxopyrrol-1-yl)-hexanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 118277119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).