tert-butyl (3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoate

C31H41ClN2O6 — CID 139749749

IUPACtert-butyl (3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoate
SMILESCNC(=O)C[C@@H](OC(C)=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)OC(C)(C)C
InChIInChI=1S/C31H41ClN2O6/c1-21(35)39-27(20-28(36)33-5)26(18-23-10-7-6-8-11-23)34-30(38)24(19-29(37)40-31(2,3)4)13-9-12-22-14-16-25(32)17-15-22/h6-8,10-11,14-17,24,26-27H,9,12-13,18-20H2,1-5H3,(H,33,36)(H,34,38)/t24-,26+,27-/m1/s1
InChIKeyOIROVIWKYSTADO-FXVJXKIMSA-N
MW573.13 g/mol
LogP4.81
Rot. Bonds14

About tert-butyl (3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoate

tert-butyl (3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoate (PubChem CID 139749749) has the molecular formula C31H41ClN2O6 and a molecular weight of 573.13 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoate
PubChem CID139749749
Molecular FormulaC31H41ClN2O6
Molecular Weight573.13 g/mol
Exact Mass572.27
IUPAC Nametert-butyl (3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoate
SMILESCNC(=O)C[C@@H](OC(C)=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)OC(C)(C)C
InChIInChI=1S/C31H41ClN2O6/c1-21(35)39-27(20-28(36)33-5)26(18-23-10-7-6-8-11-23)34-30(38)24(19-29(37)40-31(2,3)4)13-9-12-22-14-16-25(32)17-15-22/h6-8,10-11,14-17,24,26-27H,9,12-13,18-20H2,1-5H3,(H,33,36)(H,34,38)/t24-,26+,27-/m1/s1
InChIKeyOIROVIWKYSTADO-FXVJXKIMSA-N
XLogP4.81
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.13
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoic acid
CID 139749808
tert-butyl (3R)-3-[[(2S,3R)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]dodecanoate
CID 139749825
(3R)-6-(4-chlorophenyl)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)hexanoic acid
CID 139749807
(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid
CID 159219949
tert-butyl 3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]carbamoyl]-6-phenylhexanoate
CID 100918820
tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylpropyl]amino]butan-2-yl]carbamoyl]-6-phenylhexanoate
CID 11038657
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086
tert-butyl 3-[[(2S)-1-(9H-fluoren-9-ylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoate
CID 100918827
tert-butyl (3R,5S)-3,5-dichloro-6-phenylhexanoate
CID 122388224
tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-phenylmethoxyheptanoate
CID 10322125

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoate?
The IUPAC name of tert-butyl (3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoate (CID 139749749) is tert-butyl (3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoate.
What is the SMILES notation for tert-butyl (3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoate?
The canonical SMILES for tert-butyl (3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoate is CNC(=O)C[C@@H](OC(C)=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoate?
The InChIKey is OIROVIWKYSTADO-FXVJXKIMSA-N. The full InChI is InChI=1S/C31H41ClN2O6/c1-21(35)39-27(20-28(36)33-5)26(18-23-10-7-6-8-11-23)34-30(38)24(19-29(37)40-31(2,3)4)13-9-12-22-14-16-25(32)17-15-22/h6-8,10-11,14-17,24,26-27H,9,12-13,18-20H2,1-5H3,(H,33,36)(H,34,38)/t24-,26+,27-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoate?
tert-butyl (3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoate has a molecular weight of 573.13 g/mol, XLogP of 4.81, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoate is sourced from PubChem (CID 139749749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).