(2R,3S)-2-[[4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid

C21H24N4O4S — CID 58723632

IUPAC(2R,3S)-2-[[4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid
SMILESC[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCC(O)(c2nccs2)CC1)C(=O)O
InChIInChI=1S/C21H24N4O4S/c1-13(15-12-23-16-5-3-2-4-14(15)16)17(18(26)27)24-20(28)25-9-6-21(29,7-10-25)19-22-8-11-30-19/h2-5,8,11-13,17,23,29H,6-7,9-10H2,1H3,(H,24,28)(H,26,27)/t13-,17+/m0/s1
InChIKeyOIOQEHOVGDTURK-SUMWQHHRSA-N
MW428.51 g/mol
LogP2.87
Rot. Bonds5

About (2R,3S)-2-[[4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid

(2R,3S)-2-[[4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid (PubChem CID 58723632) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is (2R,3S)-2-[[4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[[4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid
PubChem CID58723632
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name(2R,3S)-2-[[4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid
SMILESC[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCC(O)(c2nccs2)CC1)C(=O)O
InChIInChI=1S/C21H24N4O4S/c1-13(15-12-23-16-5-3-2-4-14(15)16)17(18(26)27)24-20(28)25-9-6-21(29,7-10-25)19-22-8-11-30-19/h2-5,8,11-13,17,23,29H,6-7,9-10H2,1H3,(H,24,28)(H,26,27)/t13-,17+/m0/s1
InChIKeyOIOQEHOVGDTURK-SUMWQHHRSA-N
XLogP2.87
TPSA118.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R,3S)-1-[3-[2-(dimethylamino)ethyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 154009000
(2R,3S)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid
CID 58723774
methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoate
CID 58723973
N-[(2R,3S)-1-[[(2R)-1-(2-aminoethylsulfanyl)propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxamide
CID 54380616
3-(1H-indol-3-yl)-1-[4-methyl-4-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 110114301
ethyl (2R,3S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723899
N-[(2R,3S)-1-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
CID 58724106
4-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-N-phenylpiperazine-1,4-dicarboxamide
CID 58724099
methyl (2R,3S)-2-[[4-(4-fluorophenoxy)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723676
ethyl (2R,3S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-(1H-indol-3-yl)butanoate
CID 58724097
N-[(2R,3S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
CID 173203005
ethyl (2R,3S)-2-[[4-(4-fluorophenyl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723715

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid?
The IUPAC name of (2R,3S)-2-[[4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid (CID 58723632) is (2R,3S)-2-[[4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid.
What is the SMILES notation for (2R,3S)-2-[[4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid?
The canonical SMILES for (2R,3S)-2-[[4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid is C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCC(O)(c2nccs2)CC1)C(=O)O.
What is the InChIKey of (2R,3S)-2-[[4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid?
The InChIKey is OIOQEHOVGDTURK-SUMWQHHRSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-13(15-12-23-16-5-3-2-4-14(15)16)17(18(26)27)24-20(28)25-9-6-21(29,7-10-25)19-22-8-11-30-19/h2-5,8,11-13,17,23,29H,6-7,9-10H2,1H3,(H,24,28)(H,26,27)/t13-,17+/m0/s1.
What are the key properties of (2R,3S)-2-[[4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid?
(2R,3S)-2-[[4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid has a molecular weight of 428.51 g/mol, XLogP of 2.87, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[[4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 58723632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).