(2S)-2,6-diamino-3-methyl-2-(2-sulfanylacetyl)hexanoic acid

C9H18N2O3S — CID 141310656

IUPAC(2S)-2,6-diamino-3-methyl-2-(2-sulfanylacetyl)hexanoic acid
SMILESCC(CCCN)[C@@](N)(C(=O)O)C(=O)CS
InChIInChI=1S/C9H18N2O3S/c1-6(3-2-4-10)9(11,8(13)14)7(12)5-15/h6,15H,2-5,10-11H2,1H3,(H,13,14)/t6?,9-/m0/s1
InChIKeyNLQMFLSMWHCNEB-HSOSERFQSA-N
MW234.32 g/mol
LogP-0.36
Rot. Bonds7

About (2S)-2,6-diamino-3-methyl-2-(2-sulfanylacetyl)hexanoic acid

(2S)-2,6-diamino-3-methyl-2-(2-sulfanylacetyl)hexanoic acid (PubChem CID 141310656) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is (2S)-2,6-diamino-3-methyl-2-(2-sulfanylacetyl)hexanoic acid.

Molecular Properties

Compound Name(2S)-2,6-diamino-3-methyl-2-(2-sulfanylacetyl)hexanoic acid
PubChem CID141310656
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Name(2S)-2,6-diamino-3-methyl-2-(2-sulfanylacetyl)hexanoic acid
SMILESCC(CCCN)[C@@](N)(C(=O)O)C(=O)CS
InChIInChI=1S/C9H18N2O3S/c1-6(3-2-4-10)9(11,8(13)14)7(12)5-15/h6,15H,2-5,10-11H2,1H3,(H,13,14)/t6?,9-/m0/s1
InChIKeyNLQMFLSMWHCNEB-HSOSERFQSA-N
XLogP-0.36
TPSA106.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,6-diamino-2-(difluoromethyl)-3-methylhexanoic acid
CID 88704718
2,6-diamino-2-(difluoromethyl)-3-methylhexanoic acid;dihydrochloride
CID 88704717
5-amino-2-propan-2-ylpentanoic acid
CID 104681083
2,6-diamino-2-(difluoromethyl)-3-oxohexanoic acid
CID 88691953
(5-amino-1-hydroxy-2-methyl-1-phosphonopentyl)phosphonic acid
CID 87843654
6-amino-3-methyl-2-oxohexanoic acid
CID 87328182
3-N,3-N-dimethylbutane-1,3-diamine;bis(2,2,2-trifluoroacetic acid)
CID 171932253
2,5-diamino-2-(difluoromethyl)pentanoic acid
CID 3009
(2S,3S)-2,6-diamino-3-methylhexanoic acid
CID 147560820
7-amino-4-methylheptanoic acid
CID 57310581
hexane-1,6-diamine;2-methylpropanoic acid
CID 21426939
5,6-dimethylheptane-1,6-diamine;trifluoroborane
CID 88688314

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-3-methyl-2-(2-sulfanylacetyl)hexanoic acid?
The IUPAC name of (2S)-2,6-diamino-3-methyl-2-(2-sulfanylacetyl)hexanoic acid (CID 141310656) is (2S)-2,6-diamino-3-methyl-2-(2-sulfanylacetyl)hexanoic acid.
What is the SMILES notation for (2S)-2,6-diamino-3-methyl-2-(2-sulfanylacetyl)hexanoic acid?
The canonical SMILES for (2S)-2,6-diamino-3-methyl-2-(2-sulfanylacetyl)hexanoic acid is CC(CCCN)[C@@](N)(C(=O)O)C(=O)CS.
What is the InChIKey of (2S)-2,6-diamino-3-methyl-2-(2-sulfanylacetyl)hexanoic acid?
The InChIKey is NLQMFLSMWHCNEB-HSOSERFQSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-6(3-2-4-10)9(11,8(13)14)7(12)5-15/h6,15H,2-5,10-11H2,1H3,(H,13,14)/t6?,9-/m0/s1.
What are the key properties of (2S)-2,6-diamino-3-methyl-2-(2-sulfanylacetyl)hexanoic acid?
(2S)-2,6-diamino-3-methyl-2-(2-sulfanylacetyl)hexanoic acid has a molecular weight of 234.32 g/mol, XLogP of -0.36, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-3-methyl-2-(2-sulfanylacetyl)hexanoic acid is sourced from PubChem (CID 141310656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).