[4-(propan-2-ylamino)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(piperazine-1-carbonyl)oxan-2-yl]oxyphenyl]methyl 2-methylpropanoate

C24H37N3O8 — CID 178048286

IUPAC[4-(propan-2-ylamino)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(piperazine-1-carbonyl)oxan-2-yl]oxyphenyl]methyl 2-methylpropanoate
SMILESCC(C)Nc1ccc(COC(=O)C(C)C)cc1O[C@@H]1O[C@H](C(=O)N2CCNCC2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H37N3O8/c1-13(2)23(32)33-12-15-5-6-16(26-14(3)4)17(11-15)34-24-20(30)18(28)19(29)21(35-24)22(31)27-9-7-25-8-10-27/h5-6,11,13-14,18-21,24-26,28-30H,7-10,12H2,1-4H3/t18-,19-,20+,21-,24+/m0/s1
InChIKeyOPIXDFSWGDGKAY-NABGWTBKSA-N
MW495.57 g/mol
LogP-0.18
Rot. Bonds8

About [4-(propan-2-ylamino)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(piperazine-1-carbonyl)oxan-2-yl]oxyphenyl]methyl 2-methylpropanoate

[4-(propan-2-ylamino)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(piperazine-1-carbonyl)oxan-2-yl]oxyphenyl]methyl 2-methylpropanoate (PubChem CID 178048286) has the molecular formula C24H37N3O8 and a molecular weight of 495.57 g/mol. Its IUPAC name is [4-(propan-2-ylamino)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(piperazine-1-carbonyl)oxan-2-yl]oxyphenyl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[4-(propan-2-ylamino)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(piperazine-1-carbonyl)oxan-2-yl]oxyphenyl]methyl 2-methylpropanoate
PubChem CID178048286
Molecular FormulaC24H37N3O8
Molecular Weight495.57 g/mol
Exact Mass495.26
IUPAC Name[4-(propan-2-ylamino)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(piperazine-1-carbonyl)oxan-2-yl]oxyphenyl]methyl 2-methylpropanoate
SMILESCC(C)Nc1ccc(COC(=O)C(C)C)cc1O[C@@H]1O[C@H](C(=O)N2CCNCC2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H37N3O8/c1-13(2)23(32)33-12-15-5-6-16(26-14(3)4)17(11-15)34-24-20(30)18(28)19(29)21(35-24)22(31)27-9-7-25-8-10-27/h5-6,11,13-14,18-21,24-26,28-30H,7-10,12H2,1-4H3/t18-,19-,20+,21-,24+/m0/s1
InChIKeyOPIXDFSWGDGKAY-NABGWTBKSA-N
XLogP-0.18
TPSA149.82 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 5-0.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [4-(propan-2-ylamino)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(piperazine-1-carbonyl)oxan-2-yl]oxyphenyl]methyl 2-methylpropanoate with MolForge

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Related Compounds

3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid
CID 170415577
2-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethanesulfonic acid
CID 178048304
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-nitrophenoxy]oxane-2-carboxylic acid
CID 164543026
(2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163663105
4-hydroxy-6-[5-(propanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid
CID 171804662
6-[2-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 175628455
[3-[4-hydroxy-6-[2-[(4-hydroxy-2,2-dimethylbutanoyl)amino]ethylcarbamoyl]oxan-2-yl]oxy-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;4-methylpentanoic acid
CID 178048345
4-[4-[2-[[4-hydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethylamino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoic acid
CID 178048726
(2R,3R,4R,5S,6R)-6-[5-[(2S,3R)-4-(3-ethyl-4-hydroxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 78318365
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-[(2S,3R)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid
CID 90381478
(2S,3S,4S,5R,6S)-6-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90381463
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-[(2R,3S)-4-(4-hydroxy-3-sulfooxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid
CID 78319040

Frequently Asked Questions

What is the IUPAC name of [4-(propan-2-ylamino)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(piperazine-1-carbonyl)oxan-2-yl]oxyphenyl]methyl 2-methylpropanoate?
The IUPAC name of [4-(propan-2-ylamino)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(piperazine-1-carbonyl)oxan-2-yl]oxyphenyl]methyl 2-methylpropanoate (CID 178048286) is [4-(propan-2-ylamino)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(piperazine-1-carbonyl)oxan-2-yl]oxyphenyl]methyl 2-methylpropanoate.
What is the SMILES notation for [4-(propan-2-ylamino)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(piperazine-1-carbonyl)oxan-2-yl]oxyphenyl]methyl 2-methylpropanoate?
The canonical SMILES for [4-(propan-2-ylamino)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(piperazine-1-carbonyl)oxan-2-yl]oxyphenyl]methyl 2-methylpropanoate is CC(C)Nc1ccc(COC(=O)C(C)C)cc1O[C@@H]1O[C@H](C(=O)N2CCNCC2)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [4-(propan-2-ylamino)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(piperazine-1-carbonyl)oxan-2-yl]oxyphenyl]methyl 2-methylpropanoate?
The InChIKey is OPIXDFSWGDGKAY-NABGWTBKSA-N. The full InChI is InChI=1S/C24H37N3O8/c1-13(2)23(32)33-12-15-5-6-16(26-14(3)4)17(11-15)34-24-20(30)18(28)19(29)21(35-24)22(31)27-9-7-25-8-10-27/h5-6,11,13-14,18-21,24-26,28-30H,7-10,12H2,1-4H3/t18-,19-,20+,21-,24+/m0/s1.
What are the key properties of [4-(propan-2-ylamino)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(piperazine-1-carbonyl)oxan-2-yl]oxyphenyl]methyl 2-methylpropanoate?
[4-(propan-2-ylamino)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(piperazine-1-carbonyl)oxan-2-yl]oxyphenyl]methyl 2-methylpropanoate has a molecular weight of 495.57 g/mol, XLogP of -0.18, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(propan-2-ylamino)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(piperazine-1-carbonyl)oxan-2-yl]oxyphenyl]methyl 2-methylpropanoate is sourced from PubChem (CID 178048286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).