2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid

C16H30N4O7S — CID 18237674

IUPAC2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
SMILESCSCCC(NC(=O)C(C)N)C(=O)NC(C(=O)NC(C(=O)O)C(C)O)C(C)O
InChIInChI=1S/C16H30N4O7S/c1-7(17)13(23)18-10(5-6-28-4)14(24)19-11(8(2)21)15(25)20-12(9(3)22)16(26)27/h7-12,21-22H,5-6,17H2,1-4H3,(H,18,23)(H,19,24)(H,20,25)(H,26,27)
InChIKeyAQPMVXLYLXFPNU-UHFFFAOYSA-N
MW422.50 g/mol
LogP-2.61
Rot. Bonds12

About 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18237674) has the molecular formula C16H30N4O7S and a molecular weight of 422.50 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
PubChem CID18237674
Molecular FormulaC16H30N4O7S
Molecular Weight422.50 g/mol
Exact Mass422.18
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
SMILESCSCCC(NC(=O)C(C)N)C(=O)NC(C(=O)NC(C(=O)O)C(C)O)C(C)O
InChIInChI=1S/C16H30N4O7S/c1-7(17)13(23)18-10(5-6-28-4)14(24)19-11(8(2)21)15(25)20-12(9(3)22)16(26)27/h7-12,21-22H,5-6,17H2,1-4H3,(H,18,23)(H,19,24)(H,20,25)(H,26,27)
InChIKeyAQPMVXLYLXFPNU-UHFFFAOYSA-N
XLogP-2.61
TPSA191.08 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.50
LogP ≤ 5-2.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18237534
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18233630
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18239021
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18240381
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18298052
2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18222200
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237590
4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697640
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 10284472
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 18742237
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18253132
4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264696

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid (CID 18237674) is 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid is CSCCC(NC(=O)C(C)N)C(=O)NC(C(=O)NC(C(=O)O)C(C)O)C(C)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is AQPMVXLYLXFPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O7S/c1-7(17)13(23)18-10(5-6-28-4)14(24)19-11(8(2)21)15(25)20-12(9(3)22)16(26)27/h7-12,21-22H,5-6,17H2,1-4H3,(H,18,23)(H,19,24)(H,20,25)(H,26,27).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid?
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 422.50 g/mol, XLogP of -2.61, 12 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)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18237674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).