(3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-methoxyphenoxy)hexanoic acid

C21H32N2O6 — CID 18395273

IUPAC(3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-methoxyphenoxy)hexanoic acid
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CCCOc1ccc(OC)cc1)CC(=O)O)C(C)(C)C
InChIInChI=1S/C21H32N2O6/c1-21(2,3)18(20(27)22-4)23-19(26)14(13-17(24)25)7-6-12-29-16-10-8-15(28-5)9-11-16/h8-11,14,18H,6-7,12-13H2,1-5H3,(H,22,27)(H,23,26)(H,24,25)/t14-,18-/m1/s1
InChIKeyNUVPTOLODVBBLG-RDTXWAMCSA-N
MW408.50 g/mol
LogP2.22
Rot. Bonds11

About (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-methoxyphenoxy)hexanoic acid

(3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-methoxyphenoxy)hexanoic acid (PubChem CID 18395273) has the molecular formula C21H32N2O6 and a molecular weight of 408.50 g/mol. Its IUPAC name is (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-methoxyphenoxy)hexanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-methoxyphenoxy)hexanoic acid
PubChem CID18395273
Molecular FormulaC21H32N2O6
Molecular Weight408.50 g/mol
Exact Mass408.23
IUPAC Name(3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-methoxyphenoxy)hexanoic acid
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CCCOc1ccc(OC)cc1)CC(=O)O)C(C)(C)C
InChIInChI=1S/C21H32N2O6/c1-21(2,3)18(20(27)22-4)23-19(26)14(13-17(24)25)7-6-12-29-16-10-8-15(28-5)9-11-16/h8-11,14,18H,6-7,12-13H2,1-5H3,(H,22,27)(H,23,26)(H,24,25)/t14-,18-/m1/s1
InChIKeyNUVPTOLODVBBLG-RDTXWAMCSA-N
XLogP2.22
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-(4-fluorophenoxy)heptanoate
CID 10412252
(3R)-3-[[(2S)-3-(4-ethoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-7-(4-methoxyphenoxy)heptanoic acid
CID 18395255
(2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-(4-methoxyphenyl)butanediamide
CID 135665111
2-[3-(4-methoxyphenyl)propyl]butanedioic acid
CID 54505508
(2S)-2-amino-N-[3-(4-methoxyphenoxy)propyl]-3,3-dimethylbutanamide;hydrochloride
CID 119747949
2-[4-(4-methoxyphenyl)sulfanylbutyl]butanedioic acid
CID 139705844
(2R)-2-[4-(4-chlorophenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]-N'-hydroxybutanediamide
CID 10256290
(3R)-3-[[(1R)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]dodecanoic acid
CID 59121084
4-(4-methylpentoxy)benzoic acid
CID 22645282
4-(4-methoxyphenoxy)-3-methylbutanoic acid
CID 112508051
2-[3-(4-methoxyphenoxy)propylsulfonyl]acetic acid
CID 82180471
8-(4-methoxyphenoxy)-2-methyloctanoic acid
CID 10221340

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-methoxyphenoxy)hexanoic acid?
The IUPAC name of (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-methoxyphenoxy)hexanoic acid (CID 18395273) is (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-methoxyphenoxy)hexanoic acid.
What is the SMILES notation for (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-methoxyphenoxy)hexanoic acid?
The canonical SMILES for (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-methoxyphenoxy)hexanoic acid is CNC(=O)[C@@H](NC(=O)[C@H](CCCOc1ccc(OC)cc1)CC(=O)O)C(C)(C)C.
What is the InChIKey of (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-methoxyphenoxy)hexanoic acid?
The InChIKey is NUVPTOLODVBBLG-RDTXWAMCSA-N. The full InChI is InChI=1S/C21H32N2O6/c1-21(2,3)18(20(27)22-4)23-19(26)14(13-17(24)25)7-6-12-29-16-10-8-15(28-5)9-11-16/h8-11,14,18H,6-7,12-13H2,1-5H3,(H,22,27)(H,23,26)(H,24,25)/t14-,18-/m1/s1.
What are the key properties of (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-methoxyphenoxy)hexanoic acid?
(3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-methoxyphenoxy)hexanoic acid has a molecular weight of 408.50 g/mol, XLogP of 2.22, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-methoxyphenoxy)hexanoic acid is sourced from PubChem (CID 18395273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).