(2S)-2-amino-6-[[(2S,3S)-2,3-dihydroxy-5,6-dioxo(113C)hexyl]amino]hexanoic acid

C12H22N2O6 — CID 101167528

IUPAC(2S)-2-amino-6-[[(2S,3S)-2,3-dihydroxy-5,6-dioxo(113C)hexyl]amino]hexanoic acid
SMILESN[C@@H](CCCCN[13CH2][C@H](O)[C@@H](O)CC(=O)C=O)C(=O)O
InChIInChI=1S/C12H22N2O6/c13-9(12(19)20)3-1-2-4-14-6-11(18)10(17)5-8(16)7-15/h7,9-11,14,17-18H,1-6,13H2,(H,19,20)/t9-,10-,11-/m0/s1/i6+1
InChIKeyFBRUDCITMBRCES-YJCGLIRNSA-N
MW291.31 g/mol
LogP-1.96
Rot. Bonds12

About (2S)-2-amino-6-[[(2S,3S)-2,3-dihydroxy-5,6-dioxo(113C)hexyl]amino]hexanoic acid

(2S)-2-amino-6-[[(2S,3S)-2,3-dihydroxy-5,6-dioxo(113C)hexyl]amino]hexanoic acid (PubChem CID 101167528) has the molecular formula C12H22N2O6 and a molecular weight of 291.31 g/mol. Its IUPAC name is (2S)-2-amino-6-[[(2S,3S)-2,3-dihydroxy-5,6-dioxo(113C)hexyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[[(2S,3S)-2,3-dihydroxy-5,6-dioxo(113C)hexyl]amino]hexanoic acid
PubChem CID101167528
Molecular FormulaC12H22N2O6
Molecular Weight291.31 g/mol
Exact Mass291.15
IUPAC Name(2S)-2-amino-6-[[(2S,3S)-2,3-dihydroxy-5,6-dioxo(113C)hexyl]amino]hexanoic acid
SMILESN[C@@H](CCCCN[13CH2][C@H](O)[C@@H](O)CC(=O)C=O)C(=O)O
InChIInChI=1S/C12H22N2O6/c13-9(12(19)20)3-1-2-4-14-6-11(18)10(17)5-8(16)7-15/h7,9-11,14,17-18H,1-6,13H2,(H,19,20)/t9-,10-,11-/m0/s1/i6+1
InChIKeyFBRUDCITMBRCES-YJCGLIRNSA-N
XLogP-1.96
TPSA149.95 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-1.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-6-(2-methylbutylamino)hexanoic acid
CID 89009383
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2-amino-6-(3-methylbutylamino)hexanoic acid
CID 90718970
(2S)-2-amino-6-(2,2,2-trifluoroethylamino)hexanoic acid
CID 100914511
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
2-amino-6-(phosphanylamino)hexanoic acid
CID 58918471
(2S)-2-amino-5-[[amino(hydroxy)methyl]amino]pentanoic acid
CID 118054974
(2S)-2-amino-6-(3,3-dimethylbutylamino)hexanoic acid
CID 88581012
2-amino-6-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]hexanoic acid
CID 121473303
(2S)-2-amino-6-(methylamino)hexanoic acid;ethane
CID 144761266
2-amino-5-(ethylamino)pentanoic acid
CID 4868762
2,6-diaminoheptanedioic acid
CID 865

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[(2S,3S)-2,3-dihydroxy-5,6-dioxo(113C)hexyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[[(2S,3S)-2,3-dihydroxy-5,6-dioxo(113C)hexyl]amino]hexanoic acid (CID 101167528) is (2S)-2-amino-6-[[(2S,3S)-2,3-dihydroxy-5,6-dioxo(113C)hexyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[[(2S,3S)-2,3-dihydroxy-5,6-dioxo(113C)hexyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[[(2S,3S)-2,3-dihydroxy-5,6-dioxo(113C)hexyl]amino]hexanoic acid is N[C@@H](CCCCN[13CH2][C@H](O)[C@@H](O)CC(=O)C=O)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[[(2S,3S)-2,3-dihydroxy-5,6-dioxo(113C)hexyl]amino]hexanoic acid?
The InChIKey is FBRUDCITMBRCES-YJCGLIRNSA-N. The full InChI is InChI=1S/C12H22N2O6/c13-9(12(19)20)3-1-2-4-14-6-11(18)10(17)5-8(16)7-15/h7,9-11,14,17-18H,1-6,13H2,(H,19,20)/t9-,10-,11-/m0/s1/i6+1.
What are the key properties of (2S)-2-amino-6-[[(2S,3S)-2,3-dihydroxy-5,6-dioxo(113C)hexyl]amino]hexanoic acid?
(2S)-2-amino-6-[[(2S,3S)-2,3-dihydroxy-5,6-dioxo(113C)hexyl]amino]hexanoic acid has a molecular weight of 291.31 g/mol, XLogP of -1.96, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[[(2S,3S)-2,3-dihydroxy-5,6-dioxo(113C)hexyl]amino]hexanoic acid is sourced from PubChem (CID 101167528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).