(2S,3S)-3-methyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylamino]pentanoic acid

C17H23N3O2S — CID 122100250

IUPAC(2S,3S)-3-methyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NCc1csc(Nc2ccc(C)cc2)n1)C(=O)O
InChIInChI=1S/C17H23N3O2S/c1-4-12(3)15(16(21)22)18-9-14-10-23-17(20-14)19-13-7-5-11(2)6-8-13/h5-8,10,12,15,18H,4,9H2,1-3H3,(H,19,20)(H,21,22)/t12-,15-/m0/s1
InChIKeySRRYZOFUZLQEKC-WFASDCNBSA-N
MW333.46 g/mol
LogP3.78
Rot. Bonds8

About (2S,3S)-3-methyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylamino]pentanoic acid

(2S,3S)-3-methyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylamino]pentanoic acid (PubChem CID 122100250) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylamino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylamino]pentanoic acid
PubChem CID122100250
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name(2S,3S)-3-methyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NCc1csc(Nc2ccc(C)cc2)n1)C(=O)O
InChIInChI=1S/C17H23N3O2S/c1-4-12(3)15(16(21)22)18-9-14-10-23-17(20-14)19-13-7-5-11(2)6-8-13/h5-8,10,12,15,18H,4,9H2,1-3H3,(H,19,20)(H,21,22)/t12-,15-/m0/s1
InChIKeySRRYZOFUZLQEKC-WFASDCNBSA-N
XLogP3.78
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-3-methyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylamino]pentanoic acid with MolForge

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Related Compounds

2-[cyclopropyl-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]amino]propanoic acid
CID 122100477
(2R)-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]butanoic acid
CID 28819853
(2R)-2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid
CID 2376201
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(2-methylpropoxy)benzoate
CID 7175653
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7378421
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 18272602
cis-[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 7669692
1-[4-[(4-ethyl-1,3-thiazol-2-yl)amino]phenyl]ethanone
CID 84570012
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate
CID 7841415
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate
CID 7662860
methyl 2-[2-(4-propan-2-ylanilino)-1,3-thiazol-4-yl]acetate
CID 112724647
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(hydroxymethyl)benzoate
CID 7990685

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylamino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylamino]pentanoic acid (CID 122100250) is (2S,3S)-3-methyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylamino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylamino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylamino]pentanoic acid is CC[C@H](C)[C@H](NCc1csc(Nc2ccc(C)cc2)n1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylamino]pentanoic acid?
The InChIKey is SRRYZOFUZLQEKC-WFASDCNBSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-4-12(3)15(16(21)22)18-9-14-10-23-17(20-14)19-13-7-5-11(2)6-8-13/h5-8,10,12,15,18H,4,9H2,1-3H3,(H,19,20)(H,21,22)/t12-,15-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylamino]pentanoic acid?
(2S,3S)-3-methyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylamino]pentanoic acid has a molecular weight of 333.46 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylamino]pentanoic acid is sourced from PubChem (CID 122100250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).