(2S)-2-amino-6-[(1-carboxy-3-oxobutylidene)amino]hexanoic acid

C11H18N2O5 — CID 137348558

IUPAC(2S)-2-amino-6-[(1-carboxy-3-oxobutylidene)amino]hexanoic acid
SMILESCC(=O)C/C(=N\CCCC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C11H18N2O5/c1-7(14)6-9(11(17)18)13-5-3-2-4-8(12)10(15)16/h8H,2-6,12H2,1H3,(H,15,16)(H,17,18)/b13-9+/t8-/m0/s1
InChIKeyODHRWAKMKXIGDP-AXPYHWFSSA-N
MW258.27 g/mol
LogP0.07
Rot. Bonds9

About (2S)-2-amino-6-[(1-carboxy-3-oxobutylidene)amino]hexanoic acid

(2S)-2-amino-6-[(1-carboxy-3-oxobutylidene)amino]hexanoic acid (PubChem CID 137348558) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is (2S)-2-amino-6-[(1-carboxy-3-oxobutylidene)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[(1-carboxy-3-oxobutylidene)amino]hexanoic acid
PubChem CID137348558
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name(2S)-2-amino-6-[(1-carboxy-3-oxobutylidene)amino]hexanoic acid
SMILESCC(=O)C/C(=N\CCCC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C11H18N2O5/c1-7(14)6-9(11(17)18)13-5-3-2-4-8(12)10(15)16/h8H,2-6,12H2,1H3,(H,15,16)(H,17,18)/b13-9+/t8-/m0/s1
InChIKeyODHRWAKMKXIGDP-AXPYHWFSSA-N
XLogP0.07
TPSA130.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-6-(1-carboxypropylideneamino)hexanoic acid
CID 154571990
(2R)-2-amino-6-[bis(ethylamino)methylideneamino]hexanoic acid
CID 11042985
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;hydrochloride
CID 175411630
(2R)-2-amino-6-(diaminomethylideneamino)hexanoic acid;sulfuric acid
CID 139024984
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
2-amino-5-[[amino-(phosphorosoamino)methylidene]amino]pentanoic acid
CID 118548738
2-amino-5-[(1-amino-2-sulfanylidenepropylidene)amino]pentanoic acid
CID 146263248
(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid;(2S)-2-aminopentanedioic acid
CID 157154468
sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;acetate
CID 87670814
(2S)-2-aminobutanedioic acid;(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid
CID 158816513
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);zinc
CID 154941617

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[(1-carboxy-3-oxobutylidene)amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[(1-carboxy-3-oxobutylidene)amino]hexanoic acid (CID 137348558) is (2S)-2-amino-6-[(1-carboxy-3-oxobutylidene)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[(1-carboxy-3-oxobutylidene)amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[(1-carboxy-3-oxobutylidene)amino]hexanoic acid is CC(=O)C/C(=N\CCCC[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[(1-carboxy-3-oxobutylidene)amino]hexanoic acid?
The InChIKey is ODHRWAKMKXIGDP-AXPYHWFSSA-N. The full InChI is InChI=1S/C11H18N2O5/c1-7(14)6-9(11(17)18)13-5-3-2-4-8(12)10(15)16/h8H,2-6,12H2,1H3,(H,15,16)(H,17,18)/b13-9+/t8-/m0/s1.
What are the key properties of (2S)-2-amino-6-[(1-carboxy-3-oxobutylidene)amino]hexanoic acid?
(2S)-2-amino-6-[(1-carboxy-3-oxobutylidene)amino]hexanoic acid has a molecular weight of 258.27 g/mol, XLogP of 0.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[(1-carboxy-3-oxobutylidene)amino]hexanoic acid is sourced from PubChem (CID 137348558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).