2-acetamido-N-[2-(carbamoylamino)ethyl]-3-sulfanylpropanamide

C8H16N4O3S — CID 107769803

IUPAC2-acetamido-N-[2-(carbamoylamino)ethyl]-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)NCCNC(N)=O
InChIInChI=1S/C8H16N4O3S/c1-5(13)12-6(4-16)7(14)10-2-3-11-8(9)15/h6,16H,2-4H2,1H3,(H,10,14)(H,12,13)(H3,9,11,15)
InChIKeyDRLCIUXGOYSGJS-UHFFFAOYSA-N
MW248.31 g/mol
LogP-1.79
Rot. Bonds6

About 2-acetamido-N-[2-(carbamoylamino)ethyl]-3-sulfanylpropanamide

2-acetamido-N-[2-(carbamoylamino)ethyl]-3-sulfanylpropanamide (PubChem CID 107769803) has the molecular formula C8H16N4O3S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-acetamido-N-[2-(carbamoylamino)ethyl]-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-[2-(carbamoylamino)ethyl]-3-sulfanylpropanamide
PubChem CID107769803
Molecular FormulaC8H16N4O3S
Molecular Weight248.31 g/mol
Exact Mass248.09
IUPAC Name2-acetamido-N-[2-(carbamoylamino)ethyl]-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)NCCNC(N)=O
InChIInChI=1S/C8H16N4O3S/c1-5(13)12-6(4-16)7(14)10-2-3-11-8(9)15/h6,16H,2-4H2,1H3,(H,10,14)(H,12,13)(H3,9,11,15)
InChIKeyDRLCIUXGOYSGJS-UHFFFAOYSA-N
XLogP-1.79
TPSA113.32 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 5-1.79
H-Bond Donors ≤ 55
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

4-[(2-acetamido-3-sulfanylpropanoyl)amino]butanamide
CID 107769156
2-acetamido-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylpropanamide
CID 107769385
S-[2-[(2-acetamido-3-sulfanylpropanoyl)amino]ethyl] ethanethioate
CID 22253947
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
2-acetamido-N-[2-(methylsulfamoyl)ethyl]-3-sulfanylpropanamide
CID 114175652
2-acetamido-N-propan-2-yl-3-sulfanylpropanamide
CID 88909683
2-acetamido-3-sulfanylpropanoic acid;azane
CID 14369897
2-acetamido-3-sulfanyl-N-(2,2,3-trimethylbutyl)propanamide
CID 114102273
lithium;(2R)-2-acetamido-3-sulfanylpropanoic acid;hydride
CID 175290404
(2S)-2-acetamido-5-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 25063243
2-acetamido-N-[3-(2-methoxyethylamino)-3-oxopropyl]-3-sulfanylpropanamide
CID 107769839
2-acetamido-N-[4-[methyl(propan-2-yl)amino]butyl]-3-sulfanylpropanamide
CID 107769401

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[2-(carbamoylamino)ethyl]-3-sulfanylpropanamide?
The IUPAC name of 2-acetamido-N-[2-(carbamoylamino)ethyl]-3-sulfanylpropanamide (CID 107769803) is 2-acetamido-N-[2-(carbamoylamino)ethyl]-3-sulfanylpropanamide.
What is the SMILES notation for 2-acetamido-N-[2-(carbamoylamino)ethyl]-3-sulfanylpropanamide?
The canonical SMILES for 2-acetamido-N-[2-(carbamoylamino)ethyl]-3-sulfanylpropanamide is CC(=O)NC(CS)C(=O)NCCNC(N)=O.
What is the InChIKey of 2-acetamido-N-[2-(carbamoylamino)ethyl]-3-sulfanylpropanamide?
The InChIKey is DRLCIUXGOYSGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O3S/c1-5(13)12-6(4-16)7(14)10-2-3-11-8(9)15/h6,16H,2-4H2,1H3,(H,10,14)(H,12,13)(H3,9,11,15).
What are the key properties of 2-acetamido-N-[2-(carbamoylamino)ethyl]-3-sulfanylpropanamide?
2-acetamido-N-[2-(carbamoylamino)ethyl]-3-sulfanylpropanamide has a molecular weight of 248.31 g/mol, XLogP of -1.79, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[2-(carbamoylamino)ethyl]-3-sulfanylpropanamide is sourced from PubChem (CID 107769803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).