2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

C20H36N4O6S — CID 18749382

IUPAC2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(N)C(C)O)C(=O)O
InChIInChI=1S/C20H36N4O6S/c1-11(2)10-14(23-18(27)16(21)12(3)25)19(28)24-8-5-6-15(24)17(26)22-13(20(29)30)7-9-31-4/h11-16,25H,5-10,21H2,1-4H3,(H,22,26)(H,23,27)(H,29,30)
InChIKeyBKYIOVXCOFHAKS-UHFFFAOYSA-N
MW460.60 g/mol
LogP-0.46
Rot. Bonds12

About 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18749382) has the molecular formula C20H36N4O6S and a molecular weight of 460.60 g/mol. Its IUPAC name is 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID18749382
Molecular FormulaC20H36N4O6S
Molecular Weight460.60 g/mol
Exact Mass460.24
IUPAC Name2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(N)C(C)O)C(=O)O
InChIInChI=1S/C20H36N4O6S/c1-11(2)10-14(23-18(27)16(21)12(3)25)19(28)24-8-5-6-15(24)17(26)22-13(20(29)30)7-9-31-4/h11-16,25H,5-10,21H2,1-4H3,(H,22,26)(H,23,27)(H,29,30)
InChIKeyBKYIOVXCOFHAKS-UHFFFAOYSA-N
XLogP-0.46
TPSA162.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 5-0.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 18750167
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 22704331
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18300186
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-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 19999448
2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18501694
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18300179
(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-[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18233666
2-[[1-[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18237621
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18238442
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18308096

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 18749382) is 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(N)C(C)O)C(=O)O.
What is the InChIKey of 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is BKYIOVXCOFHAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O6S/c1-11(2)10-14(23-18(27)16(21)12(3)25)19(28)24-8-5-6-15(24)17(26)22-13(20(29)30)7-9-31-4/h11-16,25H,5-10,21H2,1-4H3,(H,22,26)(H,23,27)(H,29,30).
What are the key properties of 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 460.60 g/mol, XLogP of -0.46, 12 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-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18749382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).