4-[(2-acetamido-3-sulfanylpropanoyl)amino]butanamide

C9H17N3O3S — CID 107769156

IUPAC4-[(2-acetamido-3-sulfanylpropanoyl)amino]butanamide
SMILESCC(=O)NC(CS)C(=O)NCCCC(N)=O
InChIInChI=1S/C9H17N3O3S/c1-6(13)12-7(5-16)9(15)11-4-2-3-8(10)14/h7,16H,2-5H2,1H3,(H2,10,14)(H,11,15)(H,12,13)
InChIKeyQKDXFUZVAJOMHH-UHFFFAOYSA-N
MW247.32 g/mol
LogP-1.20
Rot. Bonds7

About 4-[(2-acetamido-3-sulfanylpropanoyl)amino]butanamide

4-[(2-acetamido-3-sulfanylpropanoyl)amino]butanamide (PubChem CID 107769156) has the molecular formula C9H17N3O3S and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-[(2-acetamido-3-sulfanylpropanoyl)amino]butanamide.

Molecular Properties

Compound Name4-[(2-acetamido-3-sulfanylpropanoyl)amino]butanamide
PubChem CID107769156
Molecular FormulaC9H17N3O3S
Molecular Weight247.32 g/mol
Exact Mass247.10
IUPAC Name4-[(2-acetamido-3-sulfanylpropanoyl)amino]butanamide
SMILESCC(=O)NC(CS)C(=O)NCCCC(N)=O
InChIInChI=1S/C9H17N3O3S/c1-6(13)12-7(5-16)9(15)11-4-2-3-8(10)14/h7,16H,2-5H2,1H3,(H2,10,14)(H,11,15)(H,12,13)
InChIKeyQKDXFUZVAJOMHH-UHFFFAOYSA-N
XLogP-1.20
TPSA101.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-N-[2-(carbamoylamino)ethyl]-3-sulfanylpropanamide
CID 107769803
(2S)-2-acetamido-5-amino-5-oxopentanoic acid;(2R)-2-acetamido-3-sulfanylpropanoic acid
CID 87864683
2-acetamido-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylpropanamide
CID 107769385
2-acetamido-N-[4-[methyl(propan-2-yl)amino]butyl]-3-sulfanylpropanamide
CID 107769401
(2S)-2-acetamido-5-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 25063243
S-[2-[(2-acetamido-3-sulfanylpropanoyl)amino]ethyl] ethanethioate
CID 22253947
(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 101429498
(2S)-2-acetamido-5-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 101261258
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
2-acetamido-3-sulfanylpropanethioic S-acid
CID 89034608
2-acetamido-N-[2-(methylsulfamoyl)ethyl]-3-sulfanylpropanamide
CID 114175652
2-acetamido-N-[3-(2-methoxyethylamino)-3-oxopropyl]-3-sulfanylpropanamide
CID 107769839

Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetamido-3-sulfanylpropanoyl)amino]butanamide?
The IUPAC name of 4-[(2-acetamido-3-sulfanylpropanoyl)amino]butanamide (CID 107769156) is 4-[(2-acetamido-3-sulfanylpropanoyl)amino]butanamide.
What is the SMILES notation for 4-[(2-acetamido-3-sulfanylpropanoyl)amino]butanamide?
The canonical SMILES for 4-[(2-acetamido-3-sulfanylpropanoyl)amino]butanamide is CC(=O)NC(CS)C(=O)NCCCC(N)=O.
What is the InChIKey of 4-[(2-acetamido-3-sulfanylpropanoyl)amino]butanamide?
The InChIKey is QKDXFUZVAJOMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O3S/c1-6(13)12-7(5-16)9(15)11-4-2-3-8(10)14/h7,16H,2-5H2,1H3,(H2,10,14)(H,11,15)(H,12,13).
What are the key properties of 4-[(2-acetamido-3-sulfanylpropanoyl)amino]butanamide?
4-[(2-acetamido-3-sulfanylpropanoyl)amino]butanamide has a molecular weight of 247.32 g/mol, XLogP of -1.20, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-acetamido-3-sulfanylpropanoyl)amino]butanamide is sourced from PubChem (CID 107769156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).