2-[[2-(carboxymethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid

C9H15NO5S — CID 120581080

IUPAC2-[[2-(carboxymethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)CSCC(=O)O
InChIInChI=1S/C9H15NO5S/c1-6(2)10(3-8(12)13)7(11)4-16-5-9(14)15/h6H,3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyHOIIEEYCSOIETD-UHFFFAOYSA-N
MW249.29 g/mol
LogP0.13
Rot. Bonds7

About 2-[[2-(carboxymethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid

2-[[2-(carboxymethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid (PubChem CID 120581080) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-[[2-(carboxymethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(carboxymethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid
PubChem CID120581080
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name2-[[2-(carboxymethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)CSCC(=O)O
InChIInChI=1S/C9H15NO5S/c1-6(2)10(3-8(12)13)7(11)4-16-5-9(14)15/h6H,3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyHOIIEEYCSOIETD-UHFFFAOYSA-N
XLogP0.13
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2-methoxyethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid
CID 60831871
2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-propan-2-ylamino]acetic acid
CID 119198184
2-[(2-methoxyacetyl)-propan-2-ylamino]acetic acid
CID 61276953
2-[[2-(4-bromophenyl)sulfanylacetyl]-propan-2-ylamino]acetic acid
CID 60831716
2-[butan-2-yl-(2-butylsulfanylacetyl)amino]acetic acid
CID 60827913
2-[(2-ethoxyacetyl)-propan-2-ylamino]acetic acid
CID 60831185
2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-propan-2-ylamino]acetic acid
CID 112662894
2-[2-[2-hydroxyethyl(pentan-3-yl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569767
2-[propan-2-yl(3,4,4-trimethylpentanoyl)amino]acetic acid
CID 63832512
2-[3-methoxypropanoyl(propan-2-yl)amino]acetic acid
CID 62590585
2-[propan-2-yl-[3-(propan-2-ylamino)propanoyl]amino]acetic acid
CID 61162403
2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]-propan-2-ylamino]acetic acid
CID 61204584

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(carboxymethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[2-(carboxymethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid (CID 120581080) is 2-[[2-(carboxymethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[2-(carboxymethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[2-(carboxymethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(=O)CSCC(=O)O.
What is the InChIKey of 2-[[2-(carboxymethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid?
The InChIKey is HOIIEEYCSOIETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-6(2)10(3-8(12)13)7(11)4-16-5-9(14)15/h6H,3-5H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-[[2-(carboxymethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid?
2-[[2-(carboxymethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid has a molecular weight of 249.29 g/mol, XLogP of 0.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(carboxymethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 120581080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).