(2S)-6-[(2-amino-4,4-dimethylpentanoyl)amino]-2-(methylamino)hexanoic acid

C14H29N3O3 — CID 172626078

IUPAC(2S)-6-[(2-amino-4,4-dimethylpentanoyl)amino]-2-(methylamino)hexanoic acid
SMILESCN[C@@H](CCCCNC(=O)C(N)CC(C)(C)C)C(=O)O
InChIInChI=1S/C14H29N3O3/c1-14(2,3)9-10(15)12(18)17-8-6-5-7-11(16-4)13(19)20/h10-11,16H,5-9,15H2,1-4H3,(H,17,18)(H,19,20)/t10?,11-/m0/s1
InChIKeyHIQUOFXXRVFDJN-DTIOYNMSSA-N
MW287.40 g/mol
LogP0.71
Rot. Bonds9

About (2S)-6-[(2-amino-4,4-dimethylpentanoyl)amino]-2-(methylamino)hexanoic acid

(2S)-6-[(2-amino-4,4-dimethylpentanoyl)amino]-2-(methylamino)hexanoic acid (PubChem CID 172626078) has the molecular formula C14H29N3O3 and a molecular weight of 287.40 g/mol. Its IUPAC name is (2S)-6-[(2-amino-4,4-dimethylpentanoyl)amino]-2-(methylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[(2-amino-4,4-dimethylpentanoyl)amino]-2-(methylamino)hexanoic acid
PubChem CID172626078
Molecular FormulaC14H29N3O3
Molecular Weight287.40 g/mol
Exact Mass287.22
IUPAC Name(2S)-6-[(2-amino-4,4-dimethylpentanoyl)amino]-2-(methylamino)hexanoic acid
SMILESCN[C@@H](CCCCNC(=O)C(N)CC(C)(C)C)C(=O)O
InChIInChI=1S/C14H29N3O3/c1-14(2,3)9-10(15)12(18)17-8-6-5-7-11(16-4)13(19)20/h10-11,16H,5-9,15H2,1-4H3,(H,17,18)(H,19,20)/t10?,11-/m0/s1
InChIKeyHIQUOFXXRVFDJN-DTIOYNMSSA-N
XLogP0.71
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-(carbamoylamino)-2-(methylamino)hexanoic acid
CID 87065655
(2S)-6-[[(2S)-2-hydroxypropanoyl]amino]-2-(methylamino)hexanoic acid
CID 169025304
5-acetamido-2-amino-N-[5-(methylamino)-6-oxoheptyl]pentanamide
CID 126757813
5-(diaminomethylamino)-2-(methylamino)pentanoic acid
CID 134576168
(2S)-6-amino-2-(methylamino)-7-oxooctanoic acid
CID 87407162
(2S)-6-amino-2-(methylamino)hexanoic acid;dihydrochloride
CID 22872767
6-[2,6-bis(dimethylamino)hexanoylamino]-2-(methylamino)hexanoic acid
CID 58587429
6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid
CID 174209801
(2S)-2-amino-6-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]hexanoic acid
CID 51356146
(2S)-6-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N-[(2S)-2,5-bis(methylamino)pentyl]-2-(methylamino)hexanamide
CID 59839919
(2R)-2-amino-N-(5,5-dimethylhexyl)heptanamide
CID 90320269
5-amino-2-(methylamino)pentanoic acid;hydrochloride
CID 23216389

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(2-amino-4,4-dimethylpentanoyl)amino]-2-(methylamino)hexanoic acid?
The IUPAC name of (2S)-6-[(2-amino-4,4-dimethylpentanoyl)amino]-2-(methylamino)hexanoic acid (CID 172626078) is (2S)-6-[(2-amino-4,4-dimethylpentanoyl)amino]-2-(methylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-[(2-amino-4,4-dimethylpentanoyl)amino]-2-(methylamino)hexanoic acid?
The canonical SMILES for (2S)-6-[(2-amino-4,4-dimethylpentanoyl)amino]-2-(methylamino)hexanoic acid is CN[C@@H](CCCCNC(=O)C(N)CC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-6-[(2-amino-4,4-dimethylpentanoyl)amino]-2-(methylamino)hexanoic acid?
The InChIKey is HIQUOFXXRVFDJN-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H29N3O3/c1-14(2,3)9-10(15)12(18)17-8-6-5-7-11(16-4)13(19)20/h10-11,16H,5-9,15H2,1-4H3,(H,17,18)(H,19,20)/t10?,11-/m0/s1.
What are the key properties of (2S)-6-[(2-amino-4,4-dimethylpentanoyl)amino]-2-(methylamino)hexanoic acid?
(2S)-6-[(2-amino-4,4-dimethylpentanoyl)amino]-2-(methylamino)hexanoic acid has a molecular weight of 287.40 g/mol, XLogP of 0.71, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[(2-amino-4,4-dimethylpentanoyl)amino]-2-(methylamino)hexanoic acid is sourced from PubChem (CID 172626078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).