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

C16H28N4O10S2 — CID 174544229

IUPAC2-amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)NC(CS)C(=O)O)C(=O)O.NC(CCC(=O)NC(CS)C(=O)O)C(=O)O
InChIInChI=1S/2C8H14N2O5S/c2*9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h2*4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)
InChIKeyROXGNMSHZJSEQI-UHFFFAOYSA-N
MW500.55 g/mol
LogP-2.64
Rot. Bonds14

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

2-amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid (PubChem CID 174544229) has the molecular formula C16H28N4O10S2 and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
PubChem CID174544229
Molecular FormulaC16H28N4O10S2
Molecular Weight500.55 g/mol
Exact Mass500.12
IUPAC Name2-amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)NC(CS)C(=O)O)C(=O)O.NC(CCC(=O)NC(CS)C(=O)O)C(=O)O
InChIInChI=1S/2C8H14N2O5S/c2*9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h2*4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)
InChIKeyROXGNMSHZJSEQI-UHFFFAOYSA-N
XLogP-2.64
TPSA259.44 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 5-2.64
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-aminoacetic acid;(2S)-2-amino-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid
CID 22872019
(2S)-2-amino-5-[[(2R)-1-[[(1S)-1-carboxy-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 101482416
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
2-[(4-amino-4-carboxybutanoyl)amino]butanedioic acid
CID 5122061
(2S)-2-[(4-amino-4-carboxybutanoyl)amino]pentanedioic acid
CID 87289628
(2S)-2-amino-5-[[(1R)-1-carboxypropyl]amino]-5-oxopentanoic acid
CID 129361384

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid (CID 174544229) is 2-amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid is NC(CCC(=O)NC(CS)C(=O)O)C(=O)O.NC(CCC(=O)NC(CS)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid?
The InChIKey is ROXGNMSHZJSEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H14N2O5S/c2*9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h2*4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 2-amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid?
2-amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid has a molecular weight of 500.55 g/mol, XLogP of -2.64, 14 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 174544229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).