4-amino-5-[[1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C13H22N4O8S — CID 22698663

IUPAC4-amino-5-[[1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CS)C(=O)NCC(=O)O
InChIInChI=1S/C13H22N4O8S/c14-6(1-2-9(19)20)11(23)16-7(4-18)13(25)17-8(5-26)12(24)15-3-10(21)22/h6-8,18,26H,1-5,14H2,(H,15,24)(H,16,23)(H,17,25)(H,19,20)(H,21,22)
InChIKeyQCJQMTDKXHRTEO-UHFFFAOYSA-N
MW394.41 g/mol
LogP-3.73
Rot. Bonds12

About 4-amino-5-[[1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22698663) has the molecular formula C13H22N4O8S and a molecular weight of 394.41 g/mol. Its IUPAC name is 4-amino-5-[[1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[[1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID22698663
Molecular FormulaC13H22N4O8S
Molecular Weight394.41 g/mol
Exact Mass394.12
IUPAC Name4-amino-5-[[1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CS)C(=O)NCC(=O)O
InChIInChI=1S/C13H22N4O8S/c14-6(1-2-9(19)20)11(23)16-7(4-18)13(25)17-8(5-26)12(24)15-3-10(21)22/h6-8,18,26H,1-5,14H2,(H,15,24)(H,16,23)(H,17,25)(H,19,20)(H,21,22)
InChIKeyQCJQMTDKXHRTEO-UHFFFAOYSA-N
XLogP-3.73
TPSA208.15 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.41
LogP ≤ 5-3.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-amino-5-[[1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(4S)-4-amino-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 145455489
(4S)-4-amino-5-[[(2R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 145455348
4-amino-5-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22698723
2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 175922189
4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264538
2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18257188
(4S)-4-amino-5-[[(2R)-1-(2-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 54299755
3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18256150
2-[[(2R)-2-[[(2S)-2-amino-5-(2,3-dihydroxypropanoyloxy)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 6452206
4-[(2-amino-3-hydroxypropanoyl)amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 18223886
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 22698681
4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22698959

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[[1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 22698663) is 4-amino-5-[[1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[[1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[[1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CS)C(=O)NCC(=O)O.
What is the InChIKey of 4-amino-5-[[1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is QCJQMTDKXHRTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O8S/c14-6(1-2-9(19)20)11(23)16-7(4-18)13(25)17-8(5-26)12(24)15-3-10(21)22/h6-8,18,26H,1-5,14H2,(H,15,24)(H,16,23)(H,17,25)(H,19,20)(H,21,22).
What are the key properties of 4-amino-5-[[1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
4-amino-5-[[1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 394.41 g/mol, XLogP of -3.73, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22698663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).