1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

C19H34N4O6S — CID 19999732

IUPAC1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCSCCC(N)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C19H34N4O6S/c1-11(2)9-13(18(27)23-7-4-5-15(23)19(28)29)21-17(26)14(10-24)22-16(25)12(20)6-8-30-3/h11-15,24H,4-10,20H2,1-3H3,(H,21,26)(H,22,25)(H,28,29)
InChIKeyMWFCTJKKZZXARE-UHFFFAOYSA-N
MW446.57 g/mol
LogP-0.85
Rot. Bonds12

About 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 19999732) has the molecular formula C19H34N4O6S and a molecular weight of 446.57 g/mol. Its IUPAC name is 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID19999732
Molecular FormulaC19H34N4O6S
Molecular Weight446.57 g/mol
Exact Mass446.22
IUPAC Name1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCSCCC(N)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C19H34N4O6S/c1-11(2)9-13(18(27)23-7-4-5-15(23)19(28)29)21-17(26)14(10-24)22-16(25)12(20)6-8-30-3/h11-15,24H,4-10,20H2,1-3H3,(H,21,26)(H,22,25)(H,28,29)
InChIKeyMWFCTJKKZZXARE-UHFFFAOYSA-N
XLogP-0.85
TPSA162.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 5-0.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic 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

1-[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 19997655
1-[2-[[6-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 87103979
(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 87103980
(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 175816463
1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 19997794
1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 22658275
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18251604
(2R)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 145456931
1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 19998433
1-[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18299194
(2R)-1-[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 145456866
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 16718991

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 19999732) is 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is CSCCC(N)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MWFCTJKKZZXARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O6S/c1-11(2)9-13(18(27)23-7-4-5-15(23)19(28)29)21-17(26)14(10-24)22-16(25)12(20)6-8-30-3/h11-15,24H,4-10,20H2,1-3H3,(H,21,26)(H,22,25)(H,28,29).
What are the key properties of 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 446.57 g/mol, XLogP of -0.85, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19999732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).