(2S)-2-(3-oxobutanoylamino)hexanoic acid

C10H17NO4 — CID 119089590

IUPAC(2S)-2-(3-oxobutanoylamino)hexanoic acid
SMILESCCCC[C@H](NC(=O)CC(C)=O)C(=O)O
InChIInChI=1S/C10H17NO4/c1-3-4-5-8(10(14)15)11-9(13)6-7(2)12/h8H,3-6H2,1-2H3,(H,11,13)(H,14,15)/t8-/m0/s1
InChIKeyXDAUGKPBCOHTSJ-QMMMGPOBSA-N
MW215.25 g/mol
LogP0.73
Rot. Bonds7

About (2S)-2-(3-oxobutanoylamino)hexanoic acid

(2S)-2-(3-oxobutanoylamino)hexanoic acid (PubChem CID 119089590) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is (2S)-2-(3-oxobutanoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-oxobutanoylamino)hexanoic acid
PubChem CID119089590
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name(2S)-2-(3-oxobutanoylamino)hexanoic acid
SMILESCCCC[C@H](NC(=O)CC(C)=O)C(=O)O
InChIInChI=1S/C10H17NO4/c1-3-4-5-8(10(14)15)11-9(13)6-7(2)12/h8H,3-6H2,1-2H3,(H,11,13)(H,14,15)/t8-/m0/s1
InChIKeyXDAUGKPBCOHTSJ-QMMMGPOBSA-N
XLogP0.73
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-amino-2-(3-oxobutanoylamino)hexanoic acid
CID 166492381
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
(2S)-4-hydroxy-2-(3-oxobutanoylamino)butanoic acid
CID 54118201
(2S)-2-(3-aminopropanoylamino)hexanoic acid
CID 22212413
2-[(2-propan-2-ylsulfanylacetyl)amino]hexanoic acid
CID 43469805
(2S)-2-[(2-propan-2-yloxyacetyl)amino]hexanoic acid
CID 107144537
(2S)-2-(3-propoxypropanoylamino)hexanoic acid
CID 94548934
2-[(2-cyclopropylacetyl)amino]hexanoic acid
CID 43469695
2-[(2-butylsulfanylacetyl)amino]hexanoic acid
CID 43469712
(2R)-2-(3,5-dimethylhex-5-enoylamino)hexanoic acid
CID 89000831
2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]hexanoic acid
CID 120537909
2-(1-carboxypentylamino)hexanoic acid
CID 22643835

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-oxobutanoylamino)hexanoic acid?
The IUPAC name of (2S)-2-(3-oxobutanoylamino)hexanoic acid (CID 119089590) is (2S)-2-(3-oxobutanoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-(3-oxobutanoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-(3-oxobutanoylamino)hexanoic acid is CCCC[C@H](NC(=O)CC(C)=O)C(=O)O.
What is the InChIKey of (2S)-2-(3-oxobutanoylamino)hexanoic acid?
The InChIKey is XDAUGKPBCOHTSJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17NO4/c1-3-4-5-8(10(14)15)11-9(13)6-7(2)12/h8H,3-6H2,1-2H3,(H,11,13)(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-(3-oxobutanoylamino)hexanoic acid?
(2S)-2-(3-oxobutanoylamino)hexanoic acid has a molecular weight of 215.25 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-oxobutanoylamino)hexanoic acid is sourced from PubChem (CID 119089590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).