2-[[2-(3-methylsulfanylpropanoylamino)acetyl]amino]acetic acid

C8H14N2O4S — CID 43387642

IUPAC2-[[2-(3-methylsulfanylpropanoylamino)acetyl]amino]acetic acid
SMILESCSCCC(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C8H14N2O4S/c1-15-3-2-6(11)9-4-7(12)10-5-8(13)14/h2-5H2,1H3,(H,9,11)(H,10,12)(H,13,14)
InChIKeyHAJVJEMJYQOUSN-UHFFFAOYSA-N
MW234.28 g/mol
LogP-0.94
Rot. Bonds7

About 2-[[2-(3-methylsulfanylpropanoylamino)acetyl]amino]acetic acid

2-[[2-(3-methylsulfanylpropanoylamino)acetyl]amino]acetic acid (PubChem CID 43387642) has the molecular formula C8H14N2O4S and a molecular weight of 234.28 g/mol. Its IUPAC name is 2-[[2-(3-methylsulfanylpropanoylamino)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3-methylsulfanylpropanoylamino)acetyl]amino]acetic acid
PubChem CID43387642
Molecular FormulaC8H14N2O4S
Molecular Weight234.28 g/mol
Exact Mass234.07
IUPAC Name2-[[2-(3-methylsulfanylpropanoylamino)acetyl]amino]acetic acid
SMILESCSCCC(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C8H14N2O4S/c1-15-3-2-6(11)9-4-7(12)10-5-8(13)14/h2-5H2,1H3,(H,9,11)(H,10,12)(H,13,14)
InChIKeyHAJVJEMJYQOUSN-UHFFFAOYSA-N
XLogP-0.94
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-2-oxoethyl)-3-methylsulfanylpropanamide
CID 60668278
2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetic acid
CID 7019095
2-[[2-(pentanoylamino)acetyl]amino]acetic acid
CID 43387772
[3-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-oxopropyl]azanium
CID 23278184
3-methylsulfanyl-N-propylpropanamide
CID 60637635
2-[[2-(3-propoxypropanoylamino)acetyl]amino]acetic acid
CID 62686785
2-[[7-(carboxymethylamino)-7-oxoheptanoyl]amino]acetic acid
CID 15168777
2-[[2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]acetyl]amino]acetic acid
CID 63957321
2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(methoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 87757746
2-[[2-[[2-[(2-phosphanylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetic acid
CID 59692232
2-[[2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]acetyl]amino]acetic acid
CID 112662995
2-[3-(3,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid
CID 82042810

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methylsulfanylpropanoylamino)acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-(3-methylsulfanylpropanoylamino)acetyl]amino]acetic acid (CID 43387642) is 2-[[2-(3-methylsulfanylpropanoylamino)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(3-methylsulfanylpropanoylamino)acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(3-methylsulfanylpropanoylamino)acetyl]amino]acetic acid is CSCCC(=O)NCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-(3-methylsulfanylpropanoylamino)acetyl]amino]acetic acid?
The InChIKey is HAJVJEMJYQOUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4S/c1-15-3-2-6(11)9-4-7(12)10-5-8(13)14/h2-5H2,1H3,(H,9,11)(H,10,12)(H,13,14).
What are the key properties of 2-[[2-(3-methylsulfanylpropanoylamino)acetyl]amino]acetic acid?
2-[[2-(3-methylsulfanylpropanoylamino)acetyl]amino]acetic acid has a molecular weight of 234.28 g/mol, XLogP of -0.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methylsulfanylpropanoylamino)acetyl]amino]acetic acid is sourced from PubChem (CID 43387642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).