2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]acetic acid

C10H15N3O3S2 — CID 53361112

IUPAC2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCSCC[C@H](N)C(=O)Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C10H15N3O3S2/c1-17-3-2-7(11)9(16)13-10-12-6(5-18-10)4-8(14)15/h5,7H,2-4,11H2,1H3,(H,14,15)(H,12,13,16)/t7-/m0/s1
InChIKeyBMCHEBFMAIQHTR-ZETCQYMHSA-N
MW289.38 g/mol
LogP0.79
Rot. Bonds7

About 2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 53361112) has the molecular formula C10H15N3O3S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID53361112
Molecular FormulaC10H15N3O3S2
Molecular Weight289.38 g/mol
Exact Mass289.06
IUPAC Name2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCSCC[C@H](N)C(=O)Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C10H15N3O3S2/c1-17-3-2-7(11)9(16)13-10-12-6(5-18-10)4-8(14)15/h5,7H,2-4,11H2,1H3,(H,14,15)(H,12,13,16)/t7-/m0/s1
InChIKeyBMCHEBFMAIQHTR-ZETCQYMHSA-N
XLogP0.79
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 53361112) is 2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]acetic acid is CSCC[C@H](N)C(=O)Nc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is BMCHEBFMAIQHTR-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15N3O3S2/c1-17-3-2-7(11)9(16)13-10-12-6(5-18-10)4-8(14)15/h5,7H,2-4,11H2,1H3,(H,14,15)(H,12,13,16)/t7-/m0/s1.
What are the key properties of 2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 289.38 g/mol, XLogP of 0.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 53361112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).