(2S)-2-(but-2-ynoylamino)hexanoic acid

C10H15NO3 — CID 107987026

IUPAC(2S)-2-(but-2-ynoylamino)hexanoic acid
SMILESCC#CC(=O)N[C@@H](CCCC)C(=O)O
InChIInChI=1S/C10H15NO3/c1-3-5-7-8(10(13)14)11-9(12)6-4-2/h8H,3,5,7H2,1-2H3,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKeyZOACCZWBIODOPP-QMMMGPOBSA-N
MW197.23 g/mol
LogP0.77
Rot. Bonds5

About (2S)-2-(but-2-ynoylamino)hexanoic acid

(2S)-2-(but-2-ynoylamino)hexanoic acid (PubChem CID 107987026) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is (2S)-2-(but-2-ynoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(but-2-ynoylamino)hexanoic acid
PubChem CID107987026
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name(2S)-2-(but-2-ynoylamino)hexanoic acid
SMILESCC#CC(=O)N[C@@H](CCCC)C(=O)O
InChIInChI=1S/C10H15NO3/c1-3-5-7-8(10(13)14)11-9(12)6-4-2/h8H,3,5,7H2,1-2H3,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKeyZOACCZWBIODOPP-QMMMGPOBSA-N
XLogP0.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

epsilon-Acetyl-L-lysine
CID 92832
N-Acetyl-L-ornithine
CID 439232
6-Acetylaminocaproic acid
CID 2005
Hexanoylglycine
CID 99463
N-Acetyl-L-Lysine
CID 92907
Acetyllysine
CID 6991978
6-Oxopiperidine-2-carboxylic acid
CID 3014237
(2S)-2-acetamido-6-azaniumylhexanoate
CID 6992697
Valyllysine
CID 168058
Dilysine
CID 128837
Lys-Ala
CID 7010504
Ala-Lys
CID 7016106

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(but-2-ynoylamino)hexanoic acid?
The IUPAC name of (2S)-2-(but-2-ynoylamino)hexanoic acid (CID 107987026) is (2S)-2-(but-2-ynoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-(but-2-ynoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-(but-2-ynoylamino)hexanoic acid is CC#CC(=O)N[C@@H](CCCC)C(=O)O.
What is the InChIKey of (2S)-2-(but-2-ynoylamino)hexanoic acid?
The InChIKey is ZOACCZWBIODOPP-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H15NO3/c1-3-5-7-8(10(13)14)11-9(12)6-4-2/h8H,3,5,7H2,1-2H3,(H,11,12)(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-(but-2-ynoylamino)hexanoic acid?
(2S)-2-(but-2-ynoylamino)hexanoic acid has a molecular weight of 197.23 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(but-2-ynoylamino)hexanoic acid is sourced from PubChem (CID 107987026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).