tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-phenylmethoxyheptanoate

C26H42N2O5 — CID 10322125

IUPACtert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-phenylmethoxyheptanoate
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CCCCOCc1ccccc1)CC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C26H42N2O5/c1-25(2,3)22(24(31)27-7)28-23(30)20(17-21(29)33-26(4,5)6)15-11-12-16-32-18-19-13-9-8-10-14-19/h8-10,13-14,20,22H,11-12,15-18H2,1-7H3,(H,27,31)(H,28,30)/t20-,22-/m1/s1
InChIKeyKDKJQKQJRJHXCL-IFMALSPDSA-N
MW462.63 g/mol
LogP4.00
Rot. Bonds12

About tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-phenylmethoxyheptanoate

tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-phenylmethoxyheptanoate (PubChem CID 10322125) has the molecular formula C26H42N2O5 and a molecular weight of 462.63 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-phenylmethoxyheptanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-phenylmethoxyheptanoate
PubChem CID10322125
Molecular FormulaC26H42N2O5
Molecular Weight462.63 g/mol
Exact Mass462.31
IUPAC Nametert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-phenylmethoxyheptanoate
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CCCCOCc1ccccc1)CC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C26H42N2O5/c1-25(2,3)22(24(31)27-7)28-23(30)20(17-21(29)33-26(4,5)6)15-11-12-16-32-18-19-13-9-8-10-14-19/h8-10,13-14,20,22H,11-12,15-18H2,1-7H3,(H,27,31)(H,28,30)/t20-,22-/m1/s1
InChIKeyKDKJQKQJRJHXCL-IFMALSPDSA-N
XLogP4.00
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]-N'-hydroxy-2-(4-phenylmethoxybutyl)butanediamide
CID 10073348
tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylpropyl]amino]butan-2-yl]carbamoyl]-6-phenylhexanoate
CID 11038657
tert-butyl 3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]carbamoyl]-6-phenylhexanoate
CID 100918820
benzyl 3-amino-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate
CID 70143300
tert-butyl 3-[[(2S)-1-(9H-fluoren-9-ylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoate
CID 100918827
tert-butyl 2-(4-phenylmethoxybutoxy)acetate
CID 176906340
tert-butyl 2-acetamido-7-phenylmethoxyheptanoate
CID 131871303
tert-butyl (3R)-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-7-(1,3-dioxoisoindol-2-yl)heptanoate
CID 11071873
tert-butyl (3S)-3-formyl-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[methoxy(methyl)carbamoyl]-6-phenylmethoxyhexanoate
CID 158981028
(3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-methoxyphenoxy)hexanoic acid
CID 18395273
1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate
CID 147082944
(2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]-2-(4-phenylmethoxybutyl)butanediamide
CID 135731796

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-phenylmethoxyheptanoate?
The IUPAC name of tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-phenylmethoxyheptanoate (CID 10322125) is tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-phenylmethoxyheptanoate.
What is the SMILES notation for tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-phenylmethoxyheptanoate?
The canonical SMILES for tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-phenylmethoxyheptanoate is CNC(=O)[C@@H](NC(=O)[C@H](CCCCOCc1ccccc1)CC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-phenylmethoxyheptanoate?
The InChIKey is KDKJQKQJRJHXCL-IFMALSPDSA-N. The full InChI is InChI=1S/C26H42N2O5/c1-25(2,3)22(24(31)27-7)28-23(30)20(17-21(29)33-26(4,5)6)15-11-12-16-32-18-19-13-9-8-10-14-19/h8-10,13-14,20,22H,11-12,15-18H2,1-7H3,(H,27,31)(H,28,30)/t20-,22-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-phenylmethoxyheptanoate?
tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-phenylmethoxyheptanoate has a molecular weight of 462.63 g/mol, XLogP of 4.00, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-phenylmethoxyheptanoate is sourced from PubChem (CID 10322125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).