2-amino-6-[(1-carboxy-2-sulfanylethyl)amino]-5-oxohexanoic acid

C9H16N2O5S — CID 118368268

IUPAC2-amino-6-[(1-carboxy-2-sulfanylethyl)amino]-5-oxohexanoic acid
SMILESNC(CCC(=O)CNC(CS)C(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O5S/c10-6(8(13)14)2-1-5(12)3-11-7(4-17)9(15)16/h6-7,11,17H,1-4,10H2,(H,13,14)(H,15,16)
InChIKeyXRDFWGOSHJTHTR-UHFFFAOYSA-N
MW264.30 g/mol
LogP-1.28
Rot. Bonds9

About 2-amino-6-[(1-carboxy-2-sulfanylethyl)amino]-5-oxohexanoic acid

2-amino-6-[(1-carboxy-2-sulfanylethyl)amino]-5-oxohexanoic acid (PubChem CID 118368268) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is 2-amino-6-[(1-carboxy-2-sulfanylethyl)amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name2-amino-6-[(1-carboxy-2-sulfanylethyl)amino]-5-oxohexanoic acid
PubChem CID118368268
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Name2-amino-6-[(1-carboxy-2-sulfanylethyl)amino]-5-oxohexanoic acid
SMILESNC(CCC(=O)CNC(CS)C(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O5S/c10-6(8(13)14)2-1-5(12)3-11-7(4-17)9(15)16/h6-7,11,17H,1-4,10H2,(H,13,14)(H,15,16)
InChIKeyXRDFWGOSHJTHTR-UHFFFAOYSA-N
XLogP-1.28
TPSA129.72 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-1.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxohexanoic acid
CID 118368269
2-amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 174544229
(2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-sulfanylpropanoic acid
CID 121295230
(2S)-2-amino-6-[[(1R)-1-carboxy-2-selanylethyl]amino]-5-oxohexanoic acid;(2R)-2-(methylamino)-3-selanylpropanoic acid
CID 173198421
2-aminoacetic acid;(2S)-2-amino-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid
CID 22872019
bismuth tris((2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)
CID 10235501
CID 157487593
CID 157487593
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;λ2-plumbane
CID 173038882
CID 158170006
CID 158170006
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;chromium(3+);trichloride
CID 174957158
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane
CID 145181639
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;butanedioic acid
CID 172752058

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(1-carboxy-2-sulfanylethyl)amino]-5-oxohexanoic acid?
The IUPAC name of 2-amino-6-[(1-carboxy-2-sulfanylethyl)amino]-5-oxohexanoic acid (CID 118368268) is 2-amino-6-[(1-carboxy-2-sulfanylethyl)amino]-5-oxohexanoic acid.
What is the SMILES notation for 2-amino-6-[(1-carboxy-2-sulfanylethyl)amino]-5-oxohexanoic acid?
The canonical SMILES for 2-amino-6-[(1-carboxy-2-sulfanylethyl)amino]-5-oxohexanoic acid is NC(CCC(=O)CNC(CS)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-6-[(1-carboxy-2-sulfanylethyl)amino]-5-oxohexanoic acid?
The InChIKey is XRDFWGOSHJTHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5S/c10-6(8(13)14)2-1-5(12)3-11-7(4-17)9(15)16/h6-7,11,17H,1-4,10H2,(H,13,14)(H,15,16).
What are the key properties of 2-amino-6-[(1-carboxy-2-sulfanylethyl)amino]-5-oxohexanoic acid?
2-amino-6-[(1-carboxy-2-sulfanylethyl)amino]-5-oxohexanoic acid has a molecular weight of 264.30 g/mol, XLogP of -1.28, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(1-carboxy-2-sulfanylethyl)amino]-5-oxohexanoic acid is sourced from PubChem (CID 118368268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).