3-(2,2-dimethyl-1-phenylbutyl)sulfanyl-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid

C19H29NO3S2 — CID 18797757

IUPAC3-(2,2-dimethyl-1-phenylbutyl)sulfanyl-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid
SMILESCCC(C)(C)C(SCC(NC(=O)C(C)CS)C(=O)O)c1ccccc1
InChIInChI=1S/C19H29NO3S2/c1-5-19(3,4)16(14-9-7-6-8-10-14)25-12-15(18(22)23)20-17(21)13(2)11-24/h6-10,13,15-16,24H,5,11-12H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyIOHWOHCZVOHDDW-UHFFFAOYSA-N
MW383.58 g/mol
LogP4.03
Rot. Bonds10

About 3-(2,2-dimethyl-1-phenylbutyl)sulfanyl-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid

3-(2,2-dimethyl-1-phenylbutyl)sulfanyl-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid (PubChem CID 18797757) has the molecular formula C19H29NO3S2 and a molecular weight of 383.58 g/mol. Its IUPAC name is 3-(2,2-dimethyl-1-phenylbutyl)sulfanyl-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(2,2-dimethyl-1-phenylbutyl)sulfanyl-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid
PubChem CID18797757
Molecular FormulaC19H29NO3S2
Molecular Weight383.58 g/mol
Exact Mass383.16
IUPAC Name3-(2,2-dimethyl-1-phenylbutyl)sulfanyl-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid
SMILESCCC(C)(C)C(SCC(NC(=O)C(C)CS)C(=O)O)c1ccccc1
InChIInChI=1S/C19H29NO3S2/c1-5-19(3,4)16(14-9-7-6-8-10-14)25-12-15(18(22)23)20-17(21)13(2)11-24/h6-10,13,15-16,24H,5,11-12H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyIOHWOHCZVOHDDW-UHFFFAOYSA-N
XLogP4.03
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-(2,2-dimethyl-1-phenylbutyl)sulfanyl-2-[(2-methyl-3-sulfanylpropanoyl)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

(2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid
CID 22859218
(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid
CID 44581586
(2R)-3-[(4-ethoxyphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
CID 44581625
2-[(2-hydroxy-2-phenylacetyl)amino]-3-methylsulfanylpropanoic acid
CID 69256351
(2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[1-(4-tert-butylphenyl)ethylsulfanyl]propanoic acid
CID 57185287
(2S)-4-methyl-2-(2-phenylpropanoylamino)pentanoic acid
CID 114028706
2-acetamido-N-(1-phenylpropyl)-3-sulfanylpropanamide
CID 107769437
(2S)-2-[[(2R)-2-[[2-(hydroxyamino)-2-phenylacetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
CID 141214061
2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 23321929
(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 145453649
3-methylsulfanyl-2-(2-phenoxypropanoylamino)propanoic acid
CID 110189852
(2R)-2-acetamido-3-(1-phenylpropan-2-ylsulfanyl)propanoic acid
CID 118063122

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-1-phenylbutyl)sulfanyl-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid?
The IUPAC name of 3-(2,2-dimethyl-1-phenylbutyl)sulfanyl-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid (CID 18797757) is 3-(2,2-dimethyl-1-phenylbutyl)sulfanyl-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid.
What is the SMILES notation for 3-(2,2-dimethyl-1-phenylbutyl)sulfanyl-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid?
The canonical SMILES for 3-(2,2-dimethyl-1-phenylbutyl)sulfanyl-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid is CCC(C)(C)C(SCC(NC(=O)C(C)CS)C(=O)O)c1ccccc1.
What is the InChIKey of 3-(2,2-dimethyl-1-phenylbutyl)sulfanyl-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid?
The InChIKey is IOHWOHCZVOHDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3S2/c1-5-19(3,4)16(14-9-7-6-8-10-14)25-12-15(18(22)23)20-17(21)13(2)11-24/h6-10,13,15-16,24H,5,11-12H2,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 3-(2,2-dimethyl-1-phenylbutyl)sulfanyl-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid?
3-(2,2-dimethyl-1-phenylbutyl)sulfanyl-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid has a molecular weight of 383.58 g/mol, XLogP of 4.03, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-1-phenylbutyl)sulfanyl-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid is sourced from PubChem (CID 18797757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).