2-acetamido-3-(4-phenylbutylcarbamothioylsulfanyl)propanoic acid

C16H22N2O3S2 — CID 25180078

IUPAC2-acetamido-3-(4-phenylbutylcarbamothioylsulfanyl)propanoic acid
SMILESCC(=O)NC(CSC(=S)NCCCCc1ccccc1)C(=O)O
InChIInChI=1S/C16H22N2O3S2/c1-12(19)18-14(15(20)21)11-23-16(22)17-10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-11H2,1H3,(H,17,22)(H,18,19)(H,20,21)
InChIKeyLITKDIAXAOEWHC-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.21
Rot. Bonds9

About 2-acetamido-3-(4-phenylbutylcarbamothioylsulfanyl)propanoic acid

2-acetamido-3-(4-phenylbutylcarbamothioylsulfanyl)propanoic acid (PubChem CID 25180078) has the molecular formula C16H22N2O3S2 and a molecular weight of 354.50 g/mol. Its IUPAC name is 2-acetamido-3-(4-phenylbutylcarbamothioylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-phenylbutylcarbamothioylsulfanyl)propanoic acid
PubChem CID25180078
Molecular FormulaC16H22N2O3S2
Molecular Weight354.50 g/mol
Exact Mass354.11
IUPAC Name2-acetamido-3-(4-phenylbutylcarbamothioylsulfanyl)propanoic acid
SMILESCC(=O)NC(CSC(=S)NCCCCc1ccccc1)C(=O)O
InChIInChI=1S/C16H22N2O3S2/c1-12(19)18-14(15(20)21)11-23-16(22)17-10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-11H2,1H3,(H,17,22)(H,18,19)(H,20,21)
InChIKeyLITKDIAXAOEWHC-UHFFFAOYSA-N
XLogP2.21
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-acetamido-3-(4-phenylbutylcarbamothioylsulfanyl)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

2-acetamido-3-(3-phenylpropanethioylsulfanyl)propanoic acid
CID 123713502
(2R)-2-acetamido-3-(3-phenylpropylsulfanyl)propanoic acid
CID 107774425
(2S)-2-acetamido-7-phenylheptanoic acid
CID 129362724
(2R)-2-acetamido-3-(benzyltrisulfanyl)propanoic acid
CID 88914982
2-acetamido-3-(benzyldisulfanyl)propanoic acid
CID 175403676
methyl N-(3-phenylpropyl)carbamodithioate
CID 14581310
(2R)-2-acetamido-3-(1-phenylpropan-2-ylsulfanyl)propanoic acid
CID 118063122
2-acetamido-N-(2-phenylethyl)-3-phenylsulfanylpropanamide
CID 4286385
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
CID 156899646
(2S)-2-acetamido-6-[(3-methoxy-3-oxopropyl)sulfanylcarbothioylamino]hexanoic acid
CID 165351093
8-phenyloctylcarbamic acid
CID 90271205

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-phenylbutylcarbamothioylsulfanyl)propanoic acid?
The IUPAC name of 2-acetamido-3-(4-phenylbutylcarbamothioylsulfanyl)propanoic acid (CID 25180078) is 2-acetamido-3-(4-phenylbutylcarbamothioylsulfanyl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(4-phenylbutylcarbamothioylsulfanyl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(4-phenylbutylcarbamothioylsulfanyl)propanoic acid is CC(=O)NC(CSC(=S)NCCCCc1ccccc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4-phenylbutylcarbamothioylsulfanyl)propanoic acid?
The InChIKey is LITKDIAXAOEWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S2/c1-12(19)18-14(15(20)21)11-23-16(22)17-10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-11H2,1H3,(H,17,22)(H,18,19)(H,20,21).
What are the key properties of 2-acetamido-3-(4-phenylbutylcarbamothioylsulfanyl)propanoic acid?
2-acetamido-3-(4-phenylbutylcarbamothioylsulfanyl)propanoic acid has a molecular weight of 354.50 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-phenylbutylcarbamothioylsulfanyl)propanoic acid is sourced from PubChem (CID 25180078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).