(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid

C14H25N3O3S — CID 10914052

IUPAC(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid
SMILESCC(C)C1NC(CN(C)C(=O)N[C@H](C(=O)O)C(C)C)=CS1
InChIInChI=1S/C14H25N3O3S/c1-8(2)11(13(18)19)16-14(20)17(5)6-10-7-21-12(15-10)9(3)4/h7-9,11-12,15H,6H2,1-5H3,(H,16,20)(H,18,19)/t11-,12?/m0/s1
InChIKeyFJAVVSZUEMGMGT-PXYINDEMSA-N
MW315.44 g/mol
LogP1.90
Rot. Bonds6

About (2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid

(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid (PubChem CID 10914052) has the molecular formula C14H25N3O3S and a molecular weight of 315.44 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid
PubChem CID10914052
Molecular FormulaC14H25N3O3S
Molecular Weight315.44 g/mol
Exact Mass315.16
IUPAC Name(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid
SMILESCC(C)C1NC(CN(C)C(=O)N[C@H](C(=O)O)C(C)C)=CS1
InChIInChI=1S/C14H25N3O3S/c1-8(2)11(13(18)19)16-14(20)17(5)6-10-7-21-12(15-10)9(3)4/h7-9,11-12,15H,6H2,1-5H3,(H,16,20)(H,18,19)/t11-,12?/m0/s1
InChIKeyFJAVVSZUEMGMGT-PXYINDEMSA-N
XLogP1.90
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-methyl-2-[[methyl-(3-methyl-2H-1,3-thiazol-5-yl)carbamoyl]amino]butanoic acid
CID 57000432
(2R)-3-methyl-2-[[methyl-(3-methyl-2H-1,3-thiazol-5-yl)carbamoyl]amino]butanoic acid
CID 57250332
(2S)-3-methyl-2-[[methyl-[(3-pyrrolidin-1-yl-2H-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid
CID 67709347
(2S)-3-methyl-2-[(3-methyl-2-pentan-3-yl-2H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid
CID 70064964
methyl (2S)-3-methyl-2-[methyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methylcarbamoyl]amino]butanoate
CID 117622049
(2S)-2-[[cyclopropyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoic acid
CID 126762297
1-methyl-3-[(3S)-2-oxooxolan-3-yl]-1-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]urea
CID 145619363
2-[[2-(4-Methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 43353481
3-Methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid
CID 43354053
3,3-Dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid
CID 43467608
(2S)-3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid
CID 61137861
(2S)-3,3-dimethyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoic acid
CID 61144249

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid (CID 10914052) is (2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid is CC(C)C1NC(CN(C)C(=O)N[C@H](C(=O)O)C(C)C)=CS1.
What is the InChIKey of (2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid?
The InChIKey is FJAVVSZUEMGMGT-PXYINDEMSA-N. The full InChI is InChI=1S/C14H25N3O3S/c1-8(2)11(13(18)19)16-14(20)17(5)6-10-7-21-12(15-10)9(3)4/h7-9,11-12,15H,6H2,1-5H3,(H,16,20)(H,18,19)/t11-,12?/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid has a molecular weight of 315.44 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid is sourced from PubChem (CID 10914052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).