2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid

C16H28N4O7S2 — CID 18234419

IUPAC2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
SMILESCSCCC(NC(=O)C(CS)NC(=O)C(C)N)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C16H28N4O7S2/c1-8(17)13(23)20-11(7-28)15(25)18-9(5-6-29-2)14(24)19-10(16(26)27)3-4-12(21)22/h8-11,28H,3-7,17H2,1-2H3,(H,18,25)(H,19,24)(H,20,23)(H,21,22)(H,26,27)
InChIKeyVBNRMHAIHMZILJ-UHFFFAOYSA-N
MW452.56 g/mol
LogP-1.58
Rot. Bonds14

About 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid (PubChem CID 18234419) has the molecular formula C16H28N4O7S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
PubChem CID18234419
Molecular FormulaC16H28N4O7S2
Molecular Weight452.56 g/mol
Exact Mass452.14
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
SMILESCSCCC(NC(=O)C(CS)NC(=O)C(C)N)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C16H28N4O7S2/c1-8(17)13(23)20-11(7-28)15(25)18-9(5-6-29-2)14(24)19-10(16(26)27)3-4-12(21)22/h8-11,28H,3-7,17H2,1-2H3,(H,18,25)(H,19,24)(H,20,23)(H,21,22)(H,26,27)
InChIKeyVBNRMHAIHMZILJ-UHFFFAOYSA-N
XLogP-1.58
TPSA187.92 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 5-1.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18234426
3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18233866
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid
CID 145453573
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237590
(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 512490
(4S)-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid
CID 10116942
3-(2-aminopropanoylamino)-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18218317
4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18256553
4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
CID 18255795
4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2-aminopropanoylamino)-4-oxobutanoic acid
CID 18233906
4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 18311943
4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697468

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid (CID 18234419) is 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid is CSCCC(NC(=O)C(CS)NC(=O)C(C)N)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?
The InChIKey is VBNRMHAIHMZILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O7S2/c1-8(17)13(23)20-11(7-28)15(25)18-9(5-6-29-2)14(24)19-10(16(26)27)3-4-12(21)22/h8-11,28H,3-7,17H2,1-2H3,(H,18,25)(H,19,24)(H,20,23)(H,21,22)(H,26,27).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid has a molecular weight of 452.56 g/mol, XLogP of -1.58, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18234419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).