3-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid

C16H28N4O7S — CID 18492305

IUPAC3-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
SMILESCSCCC(NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)CN)C(C)C)C(=O)O
InChIInChI=1S/C16H28N4O7S/c1-8(2)13(20-11(21)7-17)15(25)19-10(6-12(22)23)14(24)18-9(16(26)27)4-5-28-3/h8-10,13H,4-7,17H2,1-3H3,(H,18,24)(H,19,25)(H,20,21)(H,22,23)(H,26,27)
InChIKeyGZATVNCADPADLS-UHFFFAOYSA-N
MW420.49 g/mol
LogP-1.63
Rot. Bonds13

About 3-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid

3-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid (PubChem CID 18492305) has the molecular formula C16H28N4O7S and a molecular weight of 420.49 g/mol. Its IUPAC name is 3-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
PubChem CID18492305
Molecular FormulaC16H28N4O7S
Molecular Weight420.49 g/mol
Exact Mass420.17
IUPAC Name3-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
SMILESCSCCC(NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)CN)C(C)C)C(=O)O
InChIInChI=1S/C16H28N4O7S/c1-8(2)13(20-11(21)7-17)15(25)19-10(6-12(22)23)14(24)18-9(16(26)27)4-5-28-3/h8-10,13H,4-7,17H2,1-3H3,(H,18,24)(H,19,25)(H,20,21)(H,22,23)(H,26,27)
InChIKeyGZATVNCADPADLS-UHFFFAOYSA-N
XLogP-1.63
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 5-1.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 3-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[(2-aminoacetyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18487121
3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18234166
4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 18309914
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18489782
(2S)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 61153726
(2R)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906157
6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 18486327
3-[(2-aminoacetyl)amino]-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18486191
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-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18221090
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18240365
2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]butanedioic acid
CID 18489682

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid (CID 18492305) is 3-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid is CSCCC(NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)CN)C(C)C)C(=O)O.
What is the InChIKey of 3-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid?
The InChIKey is GZATVNCADPADLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O7S/c1-8(2)13(20-11(21)7-17)15(25)19-10(6-12(22)23)14(24)18-9(16(26)27)4-5-28-3/h8-10,13H,4-7,17H2,1-3H3,(H,18,24)(H,19,25)(H,20,21)(H,22,23)(H,26,27).
What are the key properties of 3-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid?
3-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid has a molecular weight of 420.49 g/mol, XLogP of -1.63, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18492305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).