(2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid

C14H26N2O3S — CID 104906138

IUPAC(2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)C(C)N1C(C)CCC1C)C(=O)O
InChIInChI=1S/C14H26N2O3S/c1-9-5-6-10(2)16(9)11(3)13(17)15-12(14(18)19)7-8-20-4/h9-12H,5-8H2,1-4H3,(H,15,17)(H,18,19)/t9?,10?,11?,12-/m1/s1
InChIKeyQIZDNZWXWJPEAQ-XHUCQOSOSA-N
MW302.44 g/mol
LogP1.57
Rot. Bonds7

About (2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 104906138) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is (2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid
PubChem CID104906138
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name(2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)C(C)N1C(C)CCC1C)C(=O)O
InChIInChI=1S/C14H26N2O3S/c1-9-5-6-10(2)16(9)11(3)13(17)15-12(14(18)19)7-8-20-4/h9-12H,5-8H2,1-4H3,(H,15,17)(H,18,19)/t9?,10?,11?,12-/m1/s1
InChIKeyQIZDNZWXWJPEAQ-XHUCQOSOSA-N
XLogP1.57
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic 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

(2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-3-hydroxypropanoic acid
CID 80749708
(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid
CID 40617599
(2S)-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61191560
(2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 98566367
4-methylsulfanyl-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]butanoic acid
CID 114538840
(2R)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910531
(2R)-2-[(2,2-difluoroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 103513482
(2S)-2-[2-(azetidin-3-yl)propanoylamino]-4-methylsulfanylbutanoic acid
CID 104892283
(2R)-2-[(2-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104909758
(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 73351643
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237590
(2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 161310625

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid (CID 104906138) is (2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)C(C)N1C(C)CCC1C)C(=O)O.
What is the InChIKey of (2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is QIZDNZWXWJPEAQ-XHUCQOSOSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-9-5-6-10(2)16(9)11(3)13(17)15-12(14(18)19)7-8-20-4/h9-12H,5-8H2,1-4H3,(H,15,17)(H,18,19)/t9?,10?,11?,12-/m1/s1.
What are the key properties of (2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 302.44 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104906138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).