2-acetamido-2-[3,3-bis(sulfanyl)propyl]butanedioic acid

C9H15NO5S2 — CID 57028110

IUPAC2-acetamido-2-[3,3-bis(sulfanyl)propyl]butanedioic acid
SMILESCC(=O)NC(CCC(S)S)(CC(=O)O)C(=O)O
InChIInChI=1S/C9H15NO5S2/c1-5(11)10-9(8(14)15,4-6(12)13)3-2-7(16)17/h7,16-17H,2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyPJDJWWDNGUVIDS-UHFFFAOYSA-N
MW281.35 g/mol
LogP0.39
Rot. Bonds7

About 2-acetamido-2-[3,3-bis(sulfanyl)propyl]butanedioic acid

2-acetamido-2-[3,3-bis(sulfanyl)propyl]butanedioic acid (PubChem CID 57028110) has the molecular formula C9H15NO5S2 and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-acetamido-2-[3,3-bis(sulfanyl)propyl]butanedioic acid.

Molecular Properties

Compound Name2-acetamido-2-[3,3-bis(sulfanyl)propyl]butanedioic acid
PubChem CID57028110
Molecular FormulaC9H15NO5S2
Molecular Weight281.35 g/mol
Exact Mass281.04
IUPAC Name2-acetamido-2-[3,3-bis(sulfanyl)propyl]butanedioic acid
SMILESCC(=O)NC(CCC(S)S)(CC(=O)O)C(=O)O
InChIInChI=1S/C9H15NO5S2/c1-5(11)10-9(8(14)15,4-6(12)13)3-2-7(16)17/h7,16-17H,2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyPJDJWWDNGUVIDS-UHFFFAOYSA-N
XLogP0.39
TPSA103.70 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 50.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-acetamido-2-[3,3-bis(sulfanyl)propyl]butanedioic 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-(1,2,3-tricarboxypropan-2-ylamino)propane-1,2,3-tricarboxylic acid
CID 66559167
2-acetamido-2-ethyl-4-methylhexanoic acid
CID 63702394
ethanethioic S-acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174953632
2,2-diacetamidopentanedioic acid
CID 53422761
acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid
CID 162128666
(2S)-2-acetamido-2-methylbutanoic acid
CID 71355971
(2R,3R,4S,5R)-2-acetamido-2,3,4,5,6-pentahydroxyhexanoic acid
CID 89051494
2-hydroxypropane-1,2,3-tricarboxylic acid;molybdenum
CID 56836802
acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;λ2-plumbane
CID 173011758
2-acetamido-2-ethylbutanoic acid;1,2,3-trimethylbenzene
CID 67885235
2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 87382706
zinc;2-hydroxypropane-1,2,3-tricarboxylic acid;oxygen(2-)
CID 155051192

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-[3,3-bis(sulfanyl)propyl]butanedioic acid?
The IUPAC name of 2-acetamido-2-[3,3-bis(sulfanyl)propyl]butanedioic acid (CID 57028110) is 2-acetamido-2-[3,3-bis(sulfanyl)propyl]butanedioic acid.
What is the SMILES notation for 2-acetamido-2-[3,3-bis(sulfanyl)propyl]butanedioic acid?
The canonical SMILES for 2-acetamido-2-[3,3-bis(sulfanyl)propyl]butanedioic acid is CC(=O)NC(CCC(S)S)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-acetamido-2-[3,3-bis(sulfanyl)propyl]butanedioic acid?
The InChIKey is PJDJWWDNGUVIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S2/c1-5(11)10-9(8(14)15,4-6(12)13)3-2-7(16)17/h7,16-17H,2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 2-acetamido-2-[3,3-bis(sulfanyl)propyl]butanedioic acid?
2-acetamido-2-[3,3-bis(sulfanyl)propyl]butanedioic acid has a molecular weight of 281.35 g/mol, XLogP of 0.39, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-[3,3-bis(sulfanyl)propyl]butanedioic acid is sourced from PubChem (CID 57028110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).