(2S)-2-amino-N-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)-3-(4-phenylmethoxyphenyl)propanamide

C23H27N3O2S — CID 167771655

IUPAC(2S)-2-amino-N-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)-3-(4-phenylmethoxyphenyl)propanamide
SMILESCc1sc(NC(=O)[C@@H](N)Cc2ccc(OCc3ccccc3)cc2)nc1C(C)C
InChIInChI=1S/C23H27N3O2S/c1-15(2)21-16(3)29-23(25-21)26-22(27)20(24)13-17-9-11-19(12-10-17)28-14-18-7-5-4-6-8-18/h4-12,15,20H,13-14,24H2,1-3H3,(H,25,26,27)/t20-/m0/s1
InChIKeyGSHLOTHACPIYAO-FQEVSTJZSA-N
MW409.56 g/mol
LogP4.66
Rot. Bonds8

About (2S)-2-amino-N-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)-3-(4-phenylmethoxyphenyl)propanamide

(2S)-2-amino-N-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)-3-(4-phenylmethoxyphenyl)propanamide (PubChem CID 167771655) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is (2S)-2-amino-N-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)-3-(4-phenylmethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)-3-(4-phenylmethoxyphenyl)propanamide
PubChem CID167771655
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name(2S)-2-amino-N-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)-3-(4-phenylmethoxyphenyl)propanamide
SMILESCc1sc(NC(=O)[C@@H](N)Cc2ccc(OCc3ccccc3)cc2)nc1C(C)C
InChIInChI=1S/C23H27N3O2S/c1-15(2)21-16(3)29-23(25-21)26-22(27)20(24)13-17-9-11-19(12-10-17)28-14-18-7-5-4-6-8-18/h4-12,15,20H,13-14,24H2,1-3H3,(H,25,26,27)/t20-/m0/s1
InChIKeyGSHLOTHACPIYAO-FQEVSTJZSA-N
XLogP4.66
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-phenylpropanamide
CID 61474780
(2S)-2-amino-N-(3-phenoxypropyl)-3-(4-phenylmethoxyphenyl)propanamide
CID 131720927
(2R)-2-amino-3-phenyl-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide
CID 78985596
2-amino-6-phenyl-1-(4-phenylmethoxyphenyl)hexan-3-one
CID 19381349
(2S)-2-amino-6-phenyl-1-(4-phenylmethoxyphenyl)hexan-3-one;hydrochloride
CID 67808775
(2S)-2-amino-N-[5-benzyl-4-(phenoxymethyl)-1,3-thiazol-2-yl]propanamide
CID 23646354
(2S)-2-amino-4-methyl-N-[(4-phenylmethoxyphenyl)methyl]pentanamide;hydrochloride
CID 119712185
3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
CID 10017465
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
2-amino-N-(4-phenylmethoxyphenyl)pentanamide;hydrochloride
CID 119261538
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
tert-butyl N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 90832447

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)-3-(4-phenylmethoxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)-3-(4-phenylmethoxyphenyl)propanamide (CID 167771655) is (2S)-2-amino-N-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)-3-(4-phenylmethoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)-3-(4-phenylmethoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)-3-(4-phenylmethoxyphenyl)propanamide is Cc1sc(NC(=O)[C@@H](N)Cc2ccc(OCc3ccccc3)cc2)nc1C(C)C.
What is the InChIKey of (2S)-2-amino-N-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)-3-(4-phenylmethoxyphenyl)propanamide?
The InChIKey is GSHLOTHACPIYAO-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-15(2)21-16(3)29-23(25-21)26-22(27)20(24)13-17-9-11-19(12-10-17)28-14-18-7-5-4-6-8-18/h4-12,15,20H,13-14,24H2,1-3H3,(H,25,26,27)/t20-/m0/s1.
What are the key properties of (2S)-2-amino-N-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)-3-(4-phenylmethoxyphenyl)propanamide?
(2S)-2-amino-N-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)-3-(4-phenylmethoxyphenyl)propanamide has a molecular weight of 409.56 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)-3-(4-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 167771655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).