amino (2R,4S)-4-(butylaminomethyl)-4-hydroxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylate

C24H33N3O6S — CID 70006432

IUPACamino (2R,4S)-4-(butylaminomethyl)-4-hydroxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylate
SMILESCCCCNC[C@]1(O)CCN(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)[C@@H](C(=O)ON)C1
InChIInChI=1S/C24H33N3O6S/c1-2-3-14-26-18-24(29)13-15-27(22(16-24)23(28)33-25)34(30,31)21-11-9-20(10-12-21)32-17-19-7-5-4-6-8-19/h4-12,22,26,29H,2-3,13-18,25H2,1H3/t22-,24+/m1/s1
InChIKeyBVWLBRKKTCLOOH-VWNXMTODSA-N
MW491.61 g/mol
LogP1.96
Rot. Bonds11

About amino (2R,4S)-4-(butylaminomethyl)-4-hydroxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylate

amino (2R,4S)-4-(butylaminomethyl)-4-hydroxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 70006432) has the molecular formula C24H33N3O6S and a molecular weight of 491.61 g/mol. Its IUPAC name is amino (2R,4S)-4-(butylaminomethyl)-4-hydroxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Nameamino (2R,4S)-4-(butylaminomethyl)-4-hydroxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylate
PubChem CID70006432
Molecular FormulaC24H33N3O6S
Molecular Weight491.61 g/mol
Exact Mass491.21
IUPAC Nameamino (2R,4S)-4-(butylaminomethyl)-4-hydroxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylate
SMILESCCCCNC[C@]1(O)CCN(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)[C@@H](C(=O)ON)C1
InChIInChI=1S/C24H33N3O6S/c1-2-3-14-26-18-24(29)13-15-27(22(16-24)23(28)33-25)34(30,31)21-11-9-20(10-12-21)32-17-19-7-5-4-6-8-19/h4-12,22,26,29H,2-3,13-18,25H2,1H3/t22-,24+/m1/s1
InChIKeyBVWLBRKKTCLOOH-VWNXMTODSA-N
XLogP1.96
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,4S)-4-(butylaminomethyl)-1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N,4-dihydroxypiperidine-2-carboxamide
CID 57027278
(2R)-5-aminooxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylic acid
CID 70216579
N-[4-[[(2S)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]phenyl]acetamide
CID 1026068
methyl 3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
CID 3729057
(3S)-3-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide
CID 10463029
3-(4-ethylphenyl)sulfonyl-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine
CID 4122599
methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409870
(3R)-2-(4-methylphenyl)sulfonyl-N-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2320240
N-[(4-phenylmethoxyphenyl)methyl]-1-propylsulfonylpiperidine-2-carboxamide
CID 55966570
1-(benzenesulfonyl)-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 46476011
N-[2-(4-butoxyphenoxy)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 5295983
(2R,3S)-1-(benzenesulfonyl)-3-methyl-2-(phenylmethoxymethyl)pyrrolidin-3-ol
CID 66933196

Frequently Asked Questions

What is the IUPAC name of amino (2R,4S)-4-(butylaminomethyl)-4-hydroxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of amino (2R,4S)-4-(butylaminomethyl)-4-hydroxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylate (CID 70006432) is amino (2R,4S)-4-(butylaminomethyl)-4-hydroxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for amino (2R,4S)-4-(butylaminomethyl)-4-hydroxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for amino (2R,4S)-4-(butylaminomethyl)-4-hydroxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylate is CCCCNC[C@]1(O)CCN(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)[C@@H](C(=O)ON)C1.
What is the InChIKey of amino (2R,4S)-4-(butylaminomethyl)-4-hydroxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is BVWLBRKKTCLOOH-VWNXMTODSA-N. The full InChI is InChI=1S/C24H33N3O6S/c1-2-3-14-26-18-24(29)13-15-27(22(16-24)23(28)33-25)34(30,31)21-11-9-20(10-12-21)32-17-19-7-5-4-6-8-19/h4-12,22,26,29H,2-3,13-18,25H2,1H3/t22-,24+/m1/s1.
What are the key properties of amino (2R,4S)-4-(butylaminomethyl)-4-hydroxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylate?
amino (2R,4S)-4-(butylaminomethyl)-4-hydroxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 491.61 g/mol, XLogP of 1.96, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for amino (2R,4S)-4-(butylaminomethyl)-4-hydroxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 70006432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).