2-[2-(2-methylbutanoylamino)-1,3-thiazol-4-yl]acetic acid

C10H14N2O3S — CID 16791992

IUPAC2-[2-(2-methylbutanoylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCCC(C)C(=O)Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C10H14N2O3S/c1-3-6(2)9(15)12-10-11-7(5-16-10)4-8(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)(H,11,12,15)
InChIKeyPBNOYYYMTHRSGN-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.75
Rot. Bonds5

About 2-[2-(2-methylbutanoylamino)-1,3-thiazol-4-yl]acetic acid

2-[2-(2-methylbutanoylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 16791992) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-[2-(2-methylbutanoylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-methylbutanoylamino)-1,3-thiazol-4-yl]acetic acid
PubChem CID16791992
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name2-[2-(2-methylbutanoylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCCC(C)C(=O)Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C10H14N2O3S/c1-3-6(2)9(15)12-10-11-7(5-16-10)4-8(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)(H,11,12,15)
InChIKeyPBNOYYYMTHRSGN-UHFFFAOYSA-N
XLogP1.75
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-methylbutanamide
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2-[2-(2-methylbutylamino)-1,3-thiazol-4-yl]acetic acid
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2-[2-[(2-methoxy-2-phenylacetyl)amino]-1,3-thiazol-4-yl]acetic acid
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2-[2-[2-(4-chlorophenoxy)propanoylamino]-1,3-thiazol-4-yl]acetic acid
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2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetic acid
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2-[2-[[(Z)-2-methylbut-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
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2-[2-(3-ethylpentan-3-ylamino)-1,3-thiazol-4-yl]acetic acid
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2-[2-(2,3,3-trimethylbutylamino)-1,3-thiazol-4-yl]acetic acid
CID 83147221
ethyl 2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 129010827
2-[2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-1,3-thiazol-4-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylbutanoylamino)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(2-methylbutanoylamino)-1,3-thiazol-4-yl]acetic acid (CID 16791992) is 2-[2-(2-methylbutanoylamino)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-methylbutanoylamino)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(2-methylbutanoylamino)-1,3-thiazol-4-yl]acetic acid is CCC(C)C(=O)Nc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-(2-methylbutanoylamino)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is PBNOYYYMTHRSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-3-6(2)9(15)12-10-11-7(5-16-10)4-8(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)(H,11,12,15).
What are the key properties of 2-[2-(2-methylbutanoylamino)-1,3-thiazol-4-yl]acetic acid?
2-[2-(2-methylbutanoylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 242.30 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylbutanoylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 16791992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).