(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid

C14H23N3O4S — CID 58416951

IUPAC(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCC(OC(C)(C)C)[C@H](NC(=O)N(C)Cc1cncs1)C(=O)O
InChIInChI=1S/C14H23N3O4S/c1-9(21-14(2,3)4)11(12(18)19)16-13(20)17(5)7-10-6-15-8-22-10/h6,8-9,11H,7H2,1-5H3,(H,16,20)(H,18,19)/t9?,11-/m0/s1
InChIKeyWMUGYSCBTBBSQP-UMJHXOGRSA-N
MW329.42 g/mol
LogP1.94
Rot. Bonds6

About (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid

(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid (PubChem CID 58416951) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid
PubChem CID58416951
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Name(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCC(OC(C)(C)C)[C@H](NC(=O)N(C)Cc1cncs1)C(=O)O
InChIInChI=1S/C14H23N3O4S/c1-9(21-14(2,3)4)11(12(18)19)16-13(20)17(5)7-10-6-15-8-22-10/h6,8-9,11H,7H2,1-5H3,(H,16,20)(H,18,19)/t9?,11-/m0/s1
InChIKeyWMUGYSCBTBBSQP-UMJHXOGRSA-N
XLogP1.94
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid with MolForge

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Related Compounds

Methyl 3-hydroxy-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate
CID 121517491
(2R)-3-methyl-2-(1,3-thiazol-5-ylmethylcarbamoylamino)butanoic acid
CID 54202469
(2S)-3-methyl-2-(1,3-thiazol-5-ylmethylcarbamoylamino)butanoic acid
CID 57164702
methyl (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate
CID 57777170
(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 57777189
methyl (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 58416854
(2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 58416855
methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate
CID 58416938
(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid
CID 58416957
methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoate
CID 58416968
methyl (2S)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate
CID 59721282
(2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 59721292

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid (CID 58416951) is (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid is CC(OC(C)(C)C)[C@H](NC(=O)N(C)Cc1cncs1)C(=O)O.
What is the InChIKey of (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid?
The InChIKey is WMUGYSCBTBBSQP-UMJHXOGRSA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-9(21-14(2,3)4)11(12(18)19)16-13(20)17(5)7-10-6-15-8-22-10/h6,8-9,11H,7H2,1-5H3,(H,16,20)(H,18,19)/t9?,11-/m0/s1.
What are the key properties of (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid?
(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid has a molecular weight of 329.42 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 58416951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).