(3R,4R)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid

C15H25N3O3S — CID 163317333

IUPAC(3R,4R)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
SMILESCC(C)CC[C@@]1(C(=O)O)CN(Cc2cnc(N)s2)CC[C@H]1O
InChIInChI=1S/C15H25N3O3S/c1-10(2)3-5-15(13(20)21)9-18(6-4-12(15)19)8-11-7-17-14(16)22-11/h7,10,12,19H,3-6,8-9H2,1-2H3,(H2,16,17)(H,20,21)/t12-,15-/m1/s1
InChIKeyNDJJUCVXBVJLPI-IUODEOHRSA-N
MW327.45 g/mol
LogP1.80
Rot. Bonds6

About (3R,4R)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid

(3R,4R)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid (PubChem CID 163317333) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is (3R,4R)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
PubChem CID163317333
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC Name(3R,4R)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
SMILESCC(C)CC[C@@]1(C(=O)O)CN(Cc2cnc(N)s2)CC[C@H]1O
InChIInChI=1S/C15H25N3O3S/c1-10(2)3-5-15(13(20)21)9-18(6-4-12(15)19)8-11-7-17-14(16)22-11/h7,10,12,19H,3-6,8-9H2,1-2H3,(H2,16,17)(H,20,21)/t12-,15-/m1/s1
InChIKeyNDJJUCVXBVJLPI-IUODEOHRSA-N
XLogP1.80
TPSA99.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,4R)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163318602
(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-[(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 163316724
(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 163315933
(3R,4R)-4-hydroxy-1-[(2-methoxy-4-pyridinyl)methyl]-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163308974
(3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163305251
(3R,4R)-1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163318221
5-[(3-propan-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine
CID 115883982
N-[1-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methylpiperidin-4-yl]-3-methylbutanamide
CID 165475819
5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine
CID 79771816
(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid
CID 163310026
5-[(3,3-difluoro-4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120903924
1-[(2-amino-1,3-thiazol-5-yl)methyl]-N-(1-phenylethyl)piperidine-4-carboxamide
CID 175454276

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid (CID 163317333) is (3R,4R)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid is CC(C)CC[C@@]1(C(=O)O)CN(Cc2cnc(N)s2)CC[C@H]1O.
What is the InChIKey of (3R,4R)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The InChIKey is NDJJUCVXBVJLPI-IUODEOHRSA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-10(2)3-5-15(13(20)21)9-18(6-4-12(15)19)8-11-7-17-14(16)22-11/h7,10,12,19H,3-6,8-9H2,1-2H3,(H2,16,17)(H,20,21)/t12-,15-/m1/s1.
What are the key properties of (3R,4R)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
(3R,4R)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid has a molecular weight of 327.45 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 163317333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).