(2S)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]hexanoic acid

C15H28N2O4 — CID 107144381

IUPAC(2S)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCCNC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C15H28N2O4/c1-5-6-8-11(13(19)20)17-12(18)9-7-10-16-14(21)15(2,3)4/h11H,5-10H2,1-4H3,(H,16,21)(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyKNKRRVBYXNLCAX-NSHDSACASA-N
MW300.40 g/mol
LogP1.69
Rot. Bonds9

About (2S)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]hexanoic acid

(2S)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]hexanoic acid (PubChem CID 107144381) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is (2S)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]hexanoic acid
PubChem CID107144381
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Name(2S)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCCNC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C15H28N2O4/c1-5-6-8-11(13(19)20)17-12(18)9-7-10-16-14(21)15(2,3)4/h11H,5-10H2,1-4H3,(H,16,21)(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyKNKRRVBYXNLCAX-NSHDSACASA-N
XLogP1.69
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.69
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-(hexanoylamino)hexanoic acid
CID 22214794
2-(6-acetamidohexanoylamino)hexanoic acid
CID 43469673
2-acetamido-5-[[4-[[4-[[4-(butylamino)-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123522191
(2S)-2-(butylcarbamoylamino)hexanoic acid
CID 107144861
(2S)-5-(carbamoylamino)-2-(tricosanoylamino)pentanoic acid
CID 171116714
2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-methoxybutanoic acid
CID 62479125
(2S)-5-(carbamoylamino)-2-(octanoylamino)pentanoic acid
CID 22865601
(2S,3R)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-hydroxybutanoic acid
CID 104964489
(2S)-2-(3-aminopropanoylamino)hexanoic acid
CID 22212413
2-(4-cyclohexylbutanoylamino)hexanoic acid
CID 43387726
(2S)-2-(5-aminohexanoylamino)hexanoic acid
CID 107146995
2-(7-methyloctanoylamino)hexanoic acid
CID 118160586

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]hexanoic acid (CID 107144381) is (2S)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]hexanoic acid is CCCC[C@H](NC(=O)CCCNC(=O)C(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]hexanoic acid?
The InChIKey is KNKRRVBYXNLCAX-NSHDSACASA-N. The full InChI is InChI=1S/C15H28N2O4/c1-5-6-8-11(13(19)20)17-12(18)9-7-10-16-14(21)15(2,3)4/h11H,5-10H2,1-4H3,(H,16,21)(H,17,18)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]hexanoic acid?
(2S)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]hexanoic acid has a molecular weight of 300.40 g/mol, XLogP of 1.69, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]hexanoic acid is sourced from PubChem (CID 107144381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).