(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

C15H27N3O4S — CID 145457052

IUPAC(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C15H27N3O4S/c1-9(2)12(15(21)22)17-13(19)11-5-4-7-18(11)14(20)10(16)6-8-23-3/h9-12H,4-8,16H2,1-3H3,(H,17,19)(H,21,22)/t10-,11-,12-/m0/s1
InChIKeyBJPQKNHZHUCQNQ-SRVKXCTJSA-N
MW345.47 g/mol
LogP0.28
Rot. Bonds8

About (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 145457052) has the molecular formula C15H27N3O4S and a molecular weight of 345.47 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID145457052
Molecular FormulaC15H27N3O4S
Molecular Weight345.47 g/mol
Exact Mass345.17
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C15H27N3O4S/c1-9(2)12(15(21)22)17-13(19)11-5-4-7-18(11)14(20)10(16)6-8-23-3/h9-12H,4-8,16H2,1-3H3,(H,17,19)(H,21,22)/t10-,11-,12-/m0/s1
InChIKeyBJPQKNHZHUCQNQ-SRVKXCTJSA-N
XLogP0.28
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic 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-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 19999277
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 19999507
4-amino-5-[2-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698435
(2S)-2-[[(2R)-1-[(2R)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 129360038
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 19999017
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 19999448
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 19999313
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 19999187
6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18222957
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 10213828
2-[[1-[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18300234
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18312128

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (CID 145457052) is (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is CSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is BJPQKNHZHUCQNQ-SRVKXCTJSA-N. The full InChI is InChI=1S/C15H27N3O4S/c1-9(2)12(15(21)22)17-13(19)11-5-4-7-18(11)14(20)10(16)6-8-23-3/h9-12H,4-8,16H2,1-3H3,(H,17,19)(H,21,22)/t10-,11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 345.47 g/mol, XLogP of 0.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 145457052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).