(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid;dihydrochloride

C11H25Cl2N3O3 — CID 140776126

IUPAC(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid;dihydrochloride
SMILESCC(C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O.Cl.Cl
InChIInChI=1S/C11H23N3O3.2ClH/c1-7(2)9(11(16)17)14-10(15)8(13)5-3-4-6-12;;/h7-9H,3-6,12-13H2,1-2H3,(H,14,15)(H,16,17);2*1H/t8-,9-;;/m0../s1
InChIKeyCLGFULRLWQVLLT-CDEWPDHBSA-N
MW318.25 g/mol
LogP0.51
Rot. Bonds8

About (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid;dihydrochloride

(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid;dihydrochloride (PubChem CID 140776126) has the molecular formula C11H25Cl2N3O3 and a molecular weight of 318.25 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid;dihydrochloride
PubChem CID140776126
Molecular FormulaC11H25Cl2N3O3
Molecular Weight318.25 g/mol
Exact Mass317.13
IUPAC Name(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid;dihydrochloride
SMILESCC(C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O.Cl.Cl
InChIInChI=1S/C11H23N3O3.2ClH/c1-7(2)9(11(16)17)14-10(15)8(13)5-3-4-6-12;;/h7-9H,3-6,12-13H2,1-2H3,(H,14,15)(H,16,17);2*1H/t8-,9-;;/m0../s1
InChIKeyCLGFULRLWQVLLT-CDEWPDHBSA-N
XLogP0.51
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 50.51
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)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid
CID 54521285
(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid
CID 86308211
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 57329387
(2S)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
CID 71471771
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 175735226
(2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 100934427
(2S)-2,6-diamino-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide
CID 87068756
2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18306875
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18310031
(2S)-2-(2-aminohexanoylamino)-3-methylbutanoic acid
CID 61173844
2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 18308723
2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18305235

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid;dihydrochloride?
The IUPAC name of (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid;dihydrochloride (CID 140776126) is (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid;dihydrochloride.
What is the SMILES notation for (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid;dihydrochloride?
The canonical SMILES for (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid;dihydrochloride is CC(C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O.Cl.Cl.
What is the InChIKey of (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid;dihydrochloride?
The InChIKey is CLGFULRLWQVLLT-CDEWPDHBSA-N. The full InChI is InChI=1S/C11H23N3O3.2ClH/c1-7(2)9(11(16)17)14-10(15)8(13)5-3-4-6-12;;/h7-9H,3-6,12-13H2,1-2H3,(H,14,15)(H,16,17);2*1H/t8-,9-;;/m0../s1.
What are the key properties of (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid;dihydrochloride?
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid;dihydrochloride has a molecular weight of 318.25 g/mol, XLogP of 0.51, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid;dihydrochloride is sourced from PubChem (CID 140776126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).