(2S)-2-[[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid

C15H25N3O3S — CID 10568234

IUPAC(2S)-2-[[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)N(C)Cc1csc(C(C)(C)C)n1)C(=O)O
InChIInChI=1S/C15H25N3O3S/c1-9(2)11(12(19)20)17-14(21)18(6)7-10-8-22-13(16-10)15(3,4)5/h8-9,11H,7H2,1-6H3,(H,17,21)(H,19,20)/t11-/m0/s1
InChIKeyGSYCPKZQUVCKPG-NSHDSACASA-N
MW327.45 g/mol
LogP2.69
Rot. Bonds5

About (2S)-2-[[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid (PubChem CID 10568234) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is (2S)-2-[[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
PubChem CID10568234
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC Name(2S)-2-[[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)N(C)Cc1csc(C(C)(C)C)n1)C(=O)O
InChIInChI=1S/C15H25N3O3S/c1-9(2)11(12(19)20)17-14(21)18(6)7-10-8-22-13(16-10)15(3,4)5/h8-9,11H,7H2,1-6H3,(H,17,21)(H,19,20)/t11-/m0/s1
InChIKeyGSYCPKZQUVCKPG-NSHDSACASA-N
XLogP2.69
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 18759069
(2S)-3-methyl-N-[4-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]butyl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide
CID 71076126
(2S)-2-[[[2-[1-bis(phenylmethoxy)phosphorylpropan-2-yl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 59131516
(2S,3S)-3-methyl-2-[[methyl-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]methyl]carbamoyl]amino]pentanoic acid
CID 66891402
methyl (2S)-3-methyl-2-[[methyl-[[2-(1-oxopropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate
CID 59131376
(2S,3S)-2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-3-methylpentanoic acid
CID 119194455
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]acetic acid
CID 60839641
3-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]butanoic acid
CID 55260194
ethane;tris(methyl (2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate);(2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoic acid;bis(2-methyl-3-phenylpropanamide)
CID 162026712
methyl (2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoate
CID 59131480
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylamino]-N,N-dimethylacetamide
CID 51078859
methyl 3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate
CID 72525208

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid (CID 10568234) is (2S)-2-[[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)N(C)Cc1csc(C(C)(C)C)n1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The InChIKey is GSYCPKZQUVCKPG-NSHDSACASA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-9(2)11(12(19)20)17-14(21)18(6)7-10-8-22-13(16-10)15(3,4)5/h8-9,11H,7H2,1-6H3,(H,17,21)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid has a molecular weight of 327.45 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 10568234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).