2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-sulfanylpropanamide

C8H16N4O3S — CID 142158613

IUPAC2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-sulfanylpropanamide
SMILESCNCC(=O)NCC(=O)NC(CS)C(N)=O
InChIInChI=1S/C8H16N4O3S/c1-10-2-6(13)11-3-7(14)12-5(4-16)8(9)15/h5,10,16H,2-4H2,1H3,(H2,9,15)(H,11,13)(H,12,14)
InChIKeyQCWJUNIUWDGGFZ-UHFFFAOYSA-N
MW248.31 g/mol
LogP-2.78
Rot. Bonds7

About 2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-sulfanylpropanamide

2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-sulfanylpropanamide (PubChem CID 142158613) has the molecular formula C8H16N4O3S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-sulfanylpropanamide
PubChem CID142158613
Molecular FormulaC8H16N4O3S
Molecular Weight248.31 g/mol
Exact Mass248.09
IUPAC Name2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-sulfanylpropanamide
SMILESCNCC(=O)NCC(=O)NC(CS)C(N)=O
InChIInChI=1S/C8H16N4O3S/c1-10-2-6(13)11-3-7(14)12-5(4-16)8(9)15/h5,10,16H,2-4H2,1H3,(H2,9,15)(H,11,13)(H,12,14)
InChIKeyQCWJUNIUWDGGFZ-UHFFFAOYSA-N
XLogP-2.78
TPSA113.32 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 5-2.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 11161731
(2S)-2-acetamido-N-[2-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide
CID 101486041
(2R)-2-[[2-[[2-[[2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
CID 171100444
2-[[2-(3-oxobutanoylamino)acetyl]amino]-3-sulfanylpropanoic acid
CID 10563410
(2R)-2-[[(2R)-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 175781525
ethane;2-[[2-(methylamino)acetyl]amino]acetamide
CID 168928174
(2R)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-5-carbamimidamido-2-[[2-[[(2S)-2-[[(2R)-2-[[2-(methylamino)acetyl]amino]-3-methylsulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]pentanamide;methane
CID 157348570
2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]hexanedioic acid
CID 147834087
5-[[1-[[2-(methylaminomethylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 129191219
(2S)-2-[[2-[2-[2-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-3-sulfanylpropanamide
CID 121419492
(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid
CID 71418503
6-(propanoylamino)-2-[[2-(propanoylamino)acetyl]amino]hexanamide
CID 59492094

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-sulfanylpropanamide?
The IUPAC name of 2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-sulfanylpropanamide (CID 142158613) is 2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-sulfanylpropanamide.
What is the SMILES notation for 2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-sulfanylpropanamide?
The canonical SMILES for 2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-sulfanylpropanamide is CNCC(=O)NCC(=O)NC(CS)C(N)=O.
What is the InChIKey of 2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-sulfanylpropanamide?
The InChIKey is QCWJUNIUWDGGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O3S/c1-10-2-6(13)11-3-7(14)12-5(4-16)8(9)15/h5,10,16H,2-4H2,1H3,(H2,9,15)(H,11,13)(H,12,14).
What are the key properties of 2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-sulfanylpropanamide?
2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-sulfanylpropanamide has a molecular weight of 248.31 g/mol, XLogP of -2.78, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-sulfanylpropanamide is sourced from PubChem (CID 142158613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).