2-amino-4-[(2-aminoacetyl)amino]-6-methylsulfanyl-3-oxohexanoic acid

C9H17N3O4S — CID 3016679

IUPAC2-amino-4-[(2-aminoacetyl)amino]-6-methylsulfanyl-3-oxohexanoic acid
SMILESCSCCC(NC(=O)CN)C(=O)C(N)C(=O)O
InChIInChI=1S/C9H17N3O4S/c1-17-3-2-5(12-6(13)4-10)8(14)7(11)9(15)16/h5,7H,2-4,10-11H2,1H3,(H,12,13)(H,15,16)
InChIKeyHCCAAKQLRPZHOH-UHFFFAOYSA-N
MW263.32 g/mol
LogP-1.84
Rot. Bonds8

About 2-amino-4-[(2-aminoacetyl)amino]-6-methylsulfanyl-3-oxohexanoic acid

2-amino-4-[(2-aminoacetyl)amino]-6-methylsulfanyl-3-oxohexanoic acid (PubChem CID 3016679) has the molecular formula C9H17N3O4S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-amino-4-[(2-aminoacetyl)amino]-6-methylsulfanyl-3-oxohexanoic acid.

Molecular Properties

Compound Name2-amino-4-[(2-aminoacetyl)amino]-6-methylsulfanyl-3-oxohexanoic acid
PubChem CID3016679
Molecular FormulaC9H17N3O4S
Molecular Weight263.32 g/mol
Exact Mass263.09
IUPAC Name2-amino-4-[(2-aminoacetyl)amino]-6-methylsulfanyl-3-oxohexanoic acid
SMILESCSCCC(NC(=O)CN)C(=O)C(N)C(=O)O
InChIInChI=1S/C9H17N3O4S/c1-17-3-2-5(12-6(13)4-10)8(14)7(11)9(15)16/h5,7H,2-4,10-11H2,1H3,(H,12,13)(H,15,16)
InChIKeyHCCAAKQLRPZHOH-UHFFFAOYSA-N
XLogP-1.84
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 5-1.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 145455674
2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18221090
4-[(2-aminoacetyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18486983
(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 51037326
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 18490876
3-[(2-aminoacetyl)amino]-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18486191
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18490879
2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]butanedioic acid
CID 18489682
2-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-hydroxypropanoic acid
CID 18489474
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18489659
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18489764
2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18487367

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2-aminoacetyl)amino]-6-methylsulfanyl-3-oxohexanoic acid?
The IUPAC name of 2-amino-4-[(2-aminoacetyl)amino]-6-methylsulfanyl-3-oxohexanoic acid (CID 3016679) is 2-amino-4-[(2-aminoacetyl)amino]-6-methylsulfanyl-3-oxohexanoic acid.
What is the SMILES notation for 2-amino-4-[(2-aminoacetyl)amino]-6-methylsulfanyl-3-oxohexanoic acid?
The canonical SMILES for 2-amino-4-[(2-aminoacetyl)amino]-6-methylsulfanyl-3-oxohexanoic acid is CSCCC(NC(=O)CN)C(=O)C(N)C(=O)O.
What is the InChIKey of 2-amino-4-[(2-aminoacetyl)amino]-6-methylsulfanyl-3-oxohexanoic acid?
The InChIKey is HCCAAKQLRPZHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4S/c1-17-3-2-5(12-6(13)4-10)8(14)7(11)9(15)16/h5,7H,2-4,10-11H2,1H3,(H,12,13)(H,15,16).
What are the key properties of 2-amino-4-[(2-aminoacetyl)amino]-6-methylsulfanyl-3-oxohexanoic acid?
2-amino-4-[(2-aminoacetyl)amino]-6-methylsulfanyl-3-oxohexanoic acid has a molecular weight of 263.32 g/mol, XLogP of -1.84, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2-aminoacetyl)amino]-6-methylsulfanyl-3-oxohexanoic acid is sourced from PubChem (CID 3016679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).