(2S)-2-amino-4-methylpentanoic acid;N'-hexyloxamide

C14H29N3O4 — CID 118123662

IUPAC(2S)-2-amino-4-methylpentanoic acid;N'-hexyloxamide
SMILESCC(C)C[C@H](N)C(=O)O.CCCCCCNC(=O)C(N)=O
InChIInChI=1S/C8H16N2O2.C6H13NO2/c1-2-3-4-5-6-10-8(12)7(9)11;1-4(2)3-5(7)6(8)9/h2-6H2,1H3,(H2,9,11)(H,10,12);4-5H,3,7H2,1-2H3,(H,8,9)/t;5-/m.0/s1
InChIKeySCSDAAJEWKFHDB-ZSCHJXSPSA-N
MW303.40 g/mol
LogP0.61
Rot. Bonds8

About (2S)-2-amino-4-methylpentanoic acid;N'-hexyloxamide

(2S)-2-amino-4-methylpentanoic acid;N'-hexyloxamide (PubChem CID 118123662) has the molecular formula C14H29N3O4 and a molecular weight of 303.40 g/mol. Its IUPAC name is (2S)-2-amino-4-methylpentanoic acid;N'-hexyloxamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylpentanoic acid;N'-hexyloxamide
PubChem CID118123662
Molecular FormulaC14H29N3O4
Molecular Weight303.40 g/mol
Exact Mass303.22
IUPAC Name(2S)-2-amino-4-methylpentanoic acid;N'-hexyloxamide
SMILESCC(C)C[C@H](N)C(=O)O.CCCCCCNC(=O)C(N)=O
InChIInChI=1S/C8H16N2O2.C6H13NO2/c1-2-3-4-5-6-10-8(12)7(9)11;1-4(2)3-5(7)6(8)9/h2-6H2,1H3,(H2,9,11)(H,10,12);4-5H,3,7H2,1-2H3,(H,8,9)/t;5-/m.0/s1
InChIKeySCSDAAJEWKFHDB-ZSCHJXSPSA-N
XLogP0.61
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-4-methylpentanoic acid;N'-hexyloxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-6-(dodecylcarbamoylamino)hexanoic acid
CID 15825732
(2S)-2-amino-4-(octylamino)-4-oxobutanoic acid
CID 167206588
2-amino-4-methylpentanoic acid;1-chloropentane
CID 174756116
(2S)-2-(15N)azanyl-4-methyl(213C)pentanoic acid
CID 71309151
(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894
N'-(2-amino-2-oxoethyl)-N-dodecyloxamide;2-methylbutane
CID 143772095
2-amino-4-methylpentanoic acid;chromium
CID 88640601
(2S)-2-amino-4-methylpentanoic acid;hydrazine
CID 160824424
(2S)-2-amino-4-methylpentanoic acid;cerium
CID 86698944
CID 6369563
CID 6369563
N,N'-diheptyloxamide
CID 3417538

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylpentanoic acid;N'-hexyloxamide?
The IUPAC name of (2S)-2-amino-4-methylpentanoic acid;N'-hexyloxamide (CID 118123662) is (2S)-2-amino-4-methylpentanoic acid;N'-hexyloxamide.
What is the SMILES notation for (2S)-2-amino-4-methylpentanoic acid;N'-hexyloxamide?
The canonical SMILES for (2S)-2-amino-4-methylpentanoic acid;N'-hexyloxamide is CC(C)C[C@H](N)C(=O)O.CCCCCCNC(=O)C(N)=O.
What is the InChIKey of (2S)-2-amino-4-methylpentanoic acid;N'-hexyloxamide?
The InChIKey is SCSDAAJEWKFHDB-ZSCHJXSPSA-N. The full InChI is InChI=1S/C8H16N2O2.C6H13NO2/c1-2-3-4-5-6-10-8(12)7(9)11;1-4(2)3-5(7)6(8)9/h2-6H2,1H3,(H2,9,11)(H,10,12);4-5H,3,7H2,1-2H3,(H,8,9)/t;5-/m.0/s1.
What are the key properties of (2S)-2-amino-4-methylpentanoic acid;N'-hexyloxamide?
(2S)-2-amino-4-methylpentanoic acid;N'-hexyloxamide has a molecular weight of 303.40 g/mol, XLogP of 0.61, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylpentanoic acid;N'-hexyloxamide is sourced from PubChem (CID 118123662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).