2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

C17H30N4O6S — CID 18750167

IUPAC2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCSCCC(NC(=O)C(N)C(C)O)C(=O)N1CCCC1C(=O)NC(C)C(=O)O
InChIInChI=1S/C17H30N4O6S/c1-9(17(26)27)19-14(23)12-5-4-7-21(12)16(25)11(6-8-28-3)20-15(24)13(18)10(2)22/h9-13,22H,4-8,18H2,1-3H3,(H,19,23)(H,20,24)(H,26,27)
InChIKeyZMAVCBPXVVFHBJ-UHFFFAOYSA-N
MW418.52 g/mol
LogP-1.49
Rot. Bonds10

About 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 18750167) has the molecular formula C17H30N4O6S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID18750167
Molecular FormulaC17H30N4O6S
Molecular Weight418.52 g/mol
Exact Mass418.19
IUPAC Name2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCSCCC(NC(=O)C(N)C(C)O)C(=O)N1CCCC1C(=O)NC(C)C(=O)O
InChIInChI=1S/C17H30N4O6S/c1-9(17(26)27)19-14(23)12-5-4-7-21(12)16(25)11(6-8-28-3)20-15(24)13(18)10(2)22/h9-13,22H,4-8,18H2,1-3H3,(H,19,23)(H,20,24)(H,26,27)
InChIKeyZMAVCBPXVVFHBJ-UHFFFAOYSA-N
XLogP-1.49
TPSA162.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 5-1.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18749382
2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 18259553
1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 19940710
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 175735293
2-[[1-[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18237621
2-[[5-amino-2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18750818
2-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 18490257
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18751380
2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 18260311
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18238442
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 18748972
2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18501694

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (CID 18750167) is 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is CSCCC(NC(=O)C(N)C(C)O)C(=O)N1CCCC1C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is ZMAVCBPXVVFHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O6S/c1-9(17(26)27)19-14(23)12-5-4-7-21(12)16(25)11(6-8-28-3)20-15(24)13(18)10(2)22/h9-13,22H,4-8,18H2,1-3H3,(H,19,23)(H,20,24)(H,26,27).
What are the key properties of 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 418.52 g/mol, XLogP of -1.49, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 18750167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).