(2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid

C11H17N3O3S — CID 54962471

IUPAC(2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid
SMILESCc1ncc(CNC(=O)N[C@H](C(=O)O)C(C)C)s1
InChIInChI=1S/C11H17N3O3S/c1-6(2)9(10(15)16)14-11(17)13-5-8-4-12-7(3)18-8/h4,6,9H,5H2,1-3H3,(H,15,16)(H2,13,14,17)/t9-/m0/s1
InChIKeyYYFYLSREFWKZMG-VIFPVBQESA-N
MW271.34 g/mol
LogP1.36
Rot. Bonds5

About (2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid

(2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid (PubChem CID 54962471) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid
PubChem CID54962471
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name(2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid
SMILESCc1ncc(CNC(=O)N[C@H](C(=O)O)C(C)C)s1
InChIInChI=1S/C11H17N3O3S/c1-6(2)9(10(15)16)14-11(17)13-5-8-4-12-7(3)18-8/h4,6,9H,5H2,1-3H3,(H,15,16)(H2,13,14,17)/t9-/m0/s1
InChIKeyYYFYLSREFWKZMG-VIFPVBQESA-N
XLogP1.36
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid (CID 54962471) is (2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid is Cc1ncc(CNC(=O)N[C@H](C(=O)O)C(C)C)s1.
What is the InChIKey of (2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is YYFYLSREFWKZMG-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-6(2)9(10(15)16)14-11(17)13-5-8-4-12-7(3)18-8/h4,6,9H,5H2,1-3H3,(H,15,16)(H2,13,14,17)/t9-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid?
(2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 54962471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).