(2S)-2-amino-4-(octylamino)-4-oxobutanoic acid

C12H24N2O3 — CID 167206588

IUPAC(2S)-2-amino-4-(octylamino)-4-oxobutanoic acid
SMILESCCCCCCCCNC(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-2-3-4-5-6-7-8-14-11(15)9-10(13)12(16)17/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyKMJSOMLUJGPCIQ-JTQLQIEISA-N
MW244.33 g/mol
LogP1.27
Rot. Bonds10

About (2S)-2-amino-4-(octylamino)-4-oxobutanoic acid

(2S)-2-amino-4-(octylamino)-4-oxobutanoic acid (PubChem CID 167206588) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is (2S)-2-amino-4-(octylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(octylamino)-4-oxobutanoic acid
PubChem CID167206588
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name(2S)-2-amino-4-(octylamino)-4-oxobutanoic acid
SMILESCCCCCCCCNC(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-2-3-4-5-6-7-8-14-11(15)9-10(13)12(16)17/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyKMJSOMLUJGPCIQ-JTQLQIEISA-N
XLogP1.27
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894
2-amino-4-(4-methylpentylamino)-4-oxobutanoic acid
CID 115181137
(2S)-2-amino-6-(dodecylcarbamoylamino)hexanoic acid
CID 15825732
(3S)-3-amino-4-(dodecylamino)-4-oxobutanoic acid
CID 87318913
(3S)-3-amino-4-(nonylamino)-4-oxobutanoic acid
CID 87588686
(3S)-3-amino-4-(octadecylamino)-4-oxobutanoic acid
CID 87319026
(2R)-4-(octadecylamino)-4-oxo-2-sulfobutanoic acid
CID 76971667
4-(octadecylamino)-4-oxobutane-2-sulfonic acid
CID 175305712
(2R)-2-amino-3-sulfanylpropanoic acid;N-hexylacetamide
CID 22853555
(2S)-2-amino-4-methylpentanoic acid;N'-hexyloxamide
CID 118123662
(2S)-2-amino-6-(dodecanoylamino)hexanoic acid;N-octadecylformamide
CID 87995188

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(octylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-(octylamino)-4-oxobutanoic acid (CID 167206588) is (2S)-2-amino-4-(octylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(octylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-(octylamino)-4-oxobutanoic acid is CCCCCCCCNC(=O)C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(octylamino)-4-oxobutanoic acid?
The InChIKey is KMJSOMLUJGPCIQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H24N2O3/c1-2-3-4-5-6-7-8-14-11(15)9-10(13)12(16)17/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-4-(octylamino)-4-oxobutanoic acid?
(2S)-2-amino-4-(octylamino)-4-oxobutanoic acid has a molecular weight of 244.33 g/mol, XLogP of 1.27, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(octylamino)-4-oxobutanoic acid is sourced from PubChem (CID 167206588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).