(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid

C13H26N4O4S — CID 51037326

IUPAC(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
SMILESCSCC[C@H](NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C13H26N4O4S/c1-22-7-5-9(16-11(18)8-15)12(19)17-10(13(20)21)4-2-3-6-14/h9-10H,2-8,14-15H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t9-,10-/m0/s1
InChIKeyZWRDOVYMQAAISL-UWVGGRQHSA-N
MW334.44 g/mol
LogP-1.12
Rot. Bonds12

About (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid (PubChem CID 51037326) has the molecular formula C13H26N4O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
PubChem CID51037326
Molecular FormulaC13H26N4O4S
Molecular Weight334.44 g/mol
Exact Mass334.17
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
SMILESCSCC[C@H](NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C13H26N4O4S/c1-22-7-5-9(16-11(18)8-15)12(19)17-10(13(20)21)4-2-3-6-14/h9-10H,2-8,14-15H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t9-,10-/m0/s1
InChIKeyZWRDOVYMQAAISL-UWVGGRQHSA-N
XLogP-1.12
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 5-1.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid with MolForge

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Related Compounds

2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]butanedioic acid
CID 18489682
6-amino-2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18485787
6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 18489790
6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
CID 18489490
2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18222899
2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18489431
2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18221090
6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 19998151
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 71464640
4-[(2-aminoacetyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18486983
2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18485389
2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18488118

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid (CID 51037326) is (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid is CSCC[C@H](NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?
The InChIKey is ZWRDOVYMQAAISL-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H26N4O4S/c1-22-7-5-9(16-11(18)8-15)12(19)17-10(13(20)21)4-2-3-6-14/h9-10H,2-8,14-15H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t9-,10-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid has a molecular weight of 334.44 g/mol, XLogP of -1.12, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 51037326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).