2-[(2-propan-2-ylsulfanylacetyl)-prop-2-ynylamino]acetic acid

C10H15NO3S — CID 79273312

IUPAC2-[(2-propan-2-ylsulfanylacetyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)CSC(C)C
InChIInChI=1S/C10H15NO3S/c1-4-5-11(6-10(13)14)9(12)7-15-8(2)3/h1,8H,5-7H2,2-3H3,(H,13,14)
InChIKeyMPRGVUZHUIXDRI-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.67
Rot. Bonds6

About 2-[(2-propan-2-ylsulfanylacetyl)-prop-2-ynylamino]acetic acid

2-[(2-propan-2-ylsulfanylacetyl)-prop-2-ynylamino]acetic acid (PubChem CID 79273312) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 2-[(2-propan-2-ylsulfanylacetyl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-propan-2-ylsulfanylacetyl)-prop-2-ynylamino]acetic acid
PubChem CID79273312
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name2-[(2-propan-2-ylsulfanylacetyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)CSC(C)C
InChIInChI=1S/C10H15NO3S/c1-4-5-11(6-10(13)14)9(12)7-15-8(2)3/h1,8H,5-7H2,2-3H3,(H,13,14)
InChIKeyMPRGVUZHUIXDRI-UHFFFAOYSA-N
XLogP0.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[propanoyl(prop-2-ynyl)amino]acetic acid
CID 79280271
2-[(2-aminoacetyl)-prop-2-ynylamino]acetic acid
CID 79275320
2-[(4-amino-3-methoxybutanoyl)-prop-2-ynylamino]acetic acid
CID 103156185
2-[[2-[acetyl(methyl)amino]acetyl]-prop-2-ynylamino]acetic acid
CID 79278098
2-[(6-amino-4-ethylhexanoyl)-prop-2-ynylamino]acetic acid
CID 79272924
2-[2-(dimethylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79284807
2-[methylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79273450
2-[1-ethoxypropan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79284020
2-[(4,4-dimethylpiperidine-1-carbonyl)-prop-2-ynylamino]acetic acid
CID 79283292
2-[3-ethylpentan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79283560
2-[2-(aminomethyl)pentanoyl-prop-2-ynylamino]acetic acid
CID 79274102
2-[[methyl(pentan-3-yl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 79283739

Frequently Asked Questions

What is the IUPAC name of 2-[(2-propan-2-ylsulfanylacetyl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(2-propan-2-ylsulfanylacetyl)-prop-2-ynylamino]acetic acid (CID 79273312) is 2-[(2-propan-2-ylsulfanylacetyl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(2-propan-2-ylsulfanylacetyl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(2-propan-2-ylsulfanylacetyl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)CSC(C)C.
What is the InChIKey of 2-[(2-propan-2-ylsulfanylacetyl)-prop-2-ynylamino]acetic acid?
The InChIKey is MPRGVUZHUIXDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-4-5-11(6-10(13)14)9(12)7-15-8(2)3/h1,8H,5-7H2,2-3H3,(H,13,14).
What are the key properties of 2-[(2-propan-2-ylsulfanylacetyl)-prop-2-ynylamino]acetic acid?
2-[(2-propan-2-ylsulfanylacetyl)-prop-2-ynylamino]acetic acid has a molecular weight of 229.30 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-propan-2-ylsulfanylacetyl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79273312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).