4-[(2-aminoacetyl)amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid

C10H17N3O6S — CID 18220986

IUPAC4-[(2-aminoacetyl)amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
SMILESNCC(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C10H17N3O6S/c11-3-7(14)12-5(1-2-8(15)16)9(17)13-6(4-20)10(18)19/h5-6,20H,1-4,11H2,(H,12,14)(H,13,17)(H,15,16)(H,18,19)
InChIKeyBIRKKBCSAIHDDF-UHFFFAOYSA-N
MW307.33 g/mol
LogP-2.21
Rot. Bonds9

About 4-[(2-aminoacetyl)amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid

4-[(2-aminoacetyl)amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid (PubChem CID 18220986) has the molecular formula C10H17N3O6S and a molecular weight of 307.33 g/mol. Its IUPAC name is 4-[(2-aminoacetyl)amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[(2-aminoacetyl)amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
PubChem CID18220986
Molecular FormulaC10H17N3O6S
Molecular Weight307.33 g/mol
Exact Mass307.08
IUPAC Name4-[(2-aminoacetyl)amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
SMILESNCC(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C10H17N3O6S/c11-3-7(14)12-5(1-2-8(15)16)9(17)13-6(4-20)10(18)19/h5-6,20H,1-4,11H2,(H,12,14)(H,13,17)(H,15,16)(H,18,19)
InChIKeyBIRKKBCSAIHDDF-UHFFFAOYSA-N
XLogP-2.21
TPSA158.82 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.33
LogP ≤ 5-2.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18486817
3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid
CID 18487190
4-[(2-aminoacetyl)amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18487113
3-[(2-aminoacetyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18486020
2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18486799
2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18486039
4-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 18491140
(4S)-4-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 175859111
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 18486779
2-[(2-aminoacetyl)amino]-3-sulfanylpropanoic acid
CID 22342009
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18486777
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid
CID 145453573

Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminoacetyl)amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid?
The IUPAC name of 4-[(2-aminoacetyl)amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid (CID 18220986) is 4-[(2-aminoacetyl)amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[(2-aminoacetyl)amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[(2-aminoacetyl)amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid is NCC(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)O.
What is the InChIKey of 4-[(2-aminoacetyl)amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid?
The InChIKey is BIRKKBCSAIHDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O6S/c11-3-7(14)12-5(1-2-8(15)16)9(17)13-6(4-20)10(18)19/h5-6,20H,1-4,11H2,(H,12,14)(H,13,17)(H,15,16)(H,18,19).
What are the key properties of 4-[(2-aminoacetyl)amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid?
4-[(2-aminoacetyl)amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid has a molecular weight of 307.33 g/mol, XLogP of -2.21, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminoacetyl)amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18220986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).