(2S)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid

C20H25N3O3S — CID 119366533

IUPAC(2S)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESCc1nc(CN2CCC(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)CC2)cs1
InChIInChI=1S/C20H25N3O3S/c1-14-21-17(13-27-14)12-23-9-7-16(8-10-23)19(24)22-18(20(25)26)11-15-5-3-2-4-6-15/h2-6,13,16,18H,7-12H2,1H3,(H,22,24)(H,25,26)/t18-/m0/s1
InChIKeyJWXMOMHRSAAWQC-SFHVURJKSA-N
MW387.51 g/mol
LogP2.48
Rot. Bonds7

About (2S)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 119366533) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is (2S)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID119366533
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name(2S)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESCc1nc(CN2CCC(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)CC2)cs1
InChIInChI=1S/C20H25N3O3S/c1-14-21-17(13-27-14)12-23-9-7-16(8-10-23)19(24)22-18(20(25)26)11-15-5-3-2-4-6-15/h2-6,13,16,18H,7-12H2,1H3,(H,22,24)(H,25,26)/t18-/m0/s1
InChIKeyJWXMOMHRSAAWQC-SFHVURJKSA-N
XLogP2.48
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2R)-2-[(1-benzylpiperidine-4-carbonyl)amino]-3-phenylpropanoic acid
CID 119367273
N-(2,2-diphenylethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 56540520
3-[3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl]propanoic acid
CID 120613883
N-[2-(benzenesulfonyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 56583013
(2S)-2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;trihydrochloride
CID 119399480
N-(2-amino-1-cyclohexylethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide;dihydrochloride
CID 119589919
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(9H-xanthen-9-yl)piperidine-4-carboxamide
CID 56585958
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(4-phenyloxan-4-yl)piperidine-4-carboxamide
CID 139000344
S-[2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56585308
N-[1-(4-butylphenyl)-2-methylpropyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 56582350
2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119399469
(2R)-2-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 97215052

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid (CID 119366533) is (2S)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid is Cc1nc(CN2CCC(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)CC2)cs1.
What is the InChIKey of (2S)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is JWXMOMHRSAAWQC-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-14-21-17(13-27-14)12-23-9-7-16(8-10-23)19(24)22-18(20(25)26)11-15-5-3-2-4-6-15/h2-6,13,16,18H,7-12H2,1H3,(H,22,24)(H,25,26)/t18-/m0/s1.
What are the key properties of (2S)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 387.51 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 119366533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).