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

C11H20N2O5 — CID 175733875

IUPAC(2S)-6-amino-2-[(1-carboxy-3-oxobutyl)amino]hexanoic acid
SMILESCC(=O)CC(N[C@@H](CCCCN)C(=O)O)C(=O)O
InChIInChI=1S/C11H20N2O5/c1-7(14)6-9(11(17)18)13-8(10(15)16)4-2-3-5-12/h8-9,13H,2-6,12H2,1H3,(H,15,16)(H,17,18)/t8-,9?/m0/s1
InChIKeyJJBQPHAOXSCTEH-IENPIDJESA-N
MW260.29 g/mol
LogP-0.41
Rot. Bonds10

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

(2S)-6-amino-2-[(1-carboxy-3-oxobutyl)amino]hexanoic acid (PubChem CID 175733875) has the molecular formula C11H20N2O5 and a molecular weight of 260.29 g/mol. Its IUPAC name is (2S)-6-amino-2-[(1-carboxy-3-oxobutyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[(1-carboxy-3-oxobutyl)amino]hexanoic acid
PubChem CID175733875
Molecular FormulaC11H20N2O5
Molecular Weight260.29 g/mol
Exact Mass260.14
IUPAC Name(2S)-6-amino-2-[(1-carboxy-3-oxobutyl)amino]hexanoic acid
SMILESCC(=O)CC(N[C@@H](CCCCN)C(=O)O)C(=O)O
InChIInChI=1S/C11H20N2O5/c1-7(14)6-9(11(17)18)13-8(10(15)16)4-2-3-5-12/h8-9,13H,2-6,12H2,1H3,(H,15,16)(H,17,18)/t8-,9?/m0/s1
InChIKeyJJBQPHAOXSCTEH-IENPIDJESA-N
XLogP-0.41
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-(1-aminoethylamino)hexanoic acid
CID 87754048
(2R)-6-amino-2-(hydroxyamino)hexanoic acid
CID 87193141
(2S)-6-amino-2-(3-oxobutanoylamino)hexanoic acid
CID 166492381
(2S)-6-amino-2-[(1-methoxy-1-oxopropan-2-yl)amino]hexanoic acid
CID 18605801
(2S)-6-amino-2-(methylamino)hexanoic acid;dihydrochloride
CID 22872767
(2S)-5-amino-2-(propan-2-ylamino)pentanoic acid
CID 18639751
6-amino-2-(2-oxopropanoylamino)hexanoic acid
CID 87246065
(2S)-6-amino-2-(hydroxyamino)hexanoic acid;propanoic acid
CID 118384370
acetic acid;(2S)-6-amino-2-(ethylamino)hexanoic acid
CID 162326558
(2R)-6-amino-2-methylhexanoic acid
CID 92976969
(2R)-2-[(4-amino-1-carboxybutyl)amino]pentanedioic acid
CID 102061405
(2S)-6-amino-2-(deuteriooxyamino)hexanoic acid
CID 141398106

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[(1-carboxy-3-oxobutyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[(1-carboxy-3-oxobutyl)amino]hexanoic acid (CID 175733875) is (2S)-6-amino-2-[(1-carboxy-3-oxobutyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[(1-carboxy-3-oxobutyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[(1-carboxy-3-oxobutyl)amino]hexanoic acid is CC(=O)CC(N[C@@H](CCCCN)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[(1-carboxy-3-oxobutyl)amino]hexanoic acid?
The InChIKey is JJBQPHAOXSCTEH-IENPIDJESA-N. The full InChI is InChI=1S/C11H20N2O5/c1-7(14)6-9(11(17)18)13-8(10(15)16)4-2-3-5-12/h8-9,13H,2-6,12H2,1H3,(H,15,16)(H,17,18)/t8-,9?/m0/s1.
What are the key properties of (2S)-6-amino-2-[(1-carboxy-3-oxobutyl)amino]hexanoic acid?
(2S)-6-amino-2-[(1-carboxy-3-oxobutyl)amino]hexanoic acid has a molecular weight of 260.29 g/mol, XLogP of -0.41, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[(1-carboxy-3-oxobutyl)amino]hexanoic acid is sourced from PubChem (CID 175733875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).