tert-butyl (3S,5R)-5-methyl-3-(phenylmethoxycarbonylamino)nonanoate

C22H35NO4 — CID 141082792

IUPACtert-butyl (3S,5R)-5-methyl-3-(phenylmethoxycarbonylamino)nonanoate
SMILESCCCC[C@@H](C)C[C@@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H35NO4/c1-6-7-11-17(2)14-19(15-20(24)27-22(3,4)5)23-21(25)26-16-18-12-9-8-10-13-18/h8-10,12-13,17,19H,6-7,11,14-16H2,1-5H3,(H,23,25)/t17-,19+/m1/s1
InChIKeyJITKOZNMMSGRKJ-MJGOQNOKSA-N
MW377.53 g/mol
LogP5.23
Rot. Bonds10

About tert-butyl (3S,5R)-5-methyl-3-(phenylmethoxycarbonylamino)nonanoate

tert-butyl (3S,5R)-5-methyl-3-(phenylmethoxycarbonylamino)nonanoate (PubChem CID 141082792) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is tert-butyl (3S,5R)-5-methyl-3-(phenylmethoxycarbonylamino)nonanoate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-5-methyl-3-(phenylmethoxycarbonylamino)nonanoate
PubChem CID141082792
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Nametert-butyl (3S,5R)-5-methyl-3-(phenylmethoxycarbonylamino)nonanoate
SMILESCCCC[C@@H](C)C[C@@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H35NO4/c1-6-7-11-17(2)14-19(15-20(24)27-22(3,4)5)23-21(25)26-16-18-12-9-8-10-13-18/h8-10,12-13,17,19H,6-7,11,14-16H2,1-5H3,(H,23,25)/t17-,19+/m1/s1
InChIKeyJITKOZNMMSGRKJ-MJGOQNOKSA-N
XLogP5.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 130469519
tert-butyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]acetate
CID 90850485
tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate
CID 91448999
tert-butyl N-[(2R)-1-phenylmethoxyhexan-2-yl]carbamate
CID 130835886
tert-butyl 5-hydroxy-4-(phenylmethoxycarbonylamino)pentanoate
CID 23434416
tert-butyl 5-hydroxy-3-(phenylmethoxycarbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 87266911
4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 71052828
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
benzyl N-[(3R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 91609031
(2R)-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]hexanoic acid
CID 90326409
tert-butyl 2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetate
CID 57029548
benzyl N-(4-methylheptan-2-yl)carbamate
CID 123859243

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-5-methyl-3-(phenylmethoxycarbonylamino)nonanoate?
The IUPAC name of tert-butyl (3S,5R)-5-methyl-3-(phenylmethoxycarbonylamino)nonanoate (CID 141082792) is tert-butyl (3S,5R)-5-methyl-3-(phenylmethoxycarbonylamino)nonanoate.
What is the SMILES notation for tert-butyl (3S,5R)-5-methyl-3-(phenylmethoxycarbonylamino)nonanoate?
The canonical SMILES for tert-butyl (3S,5R)-5-methyl-3-(phenylmethoxycarbonylamino)nonanoate is CCCC[C@@H](C)C[C@@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (3S,5R)-5-methyl-3-(phenylmethoxycarbonylamino)nonanoate?
The InChIKey is JITKOZNMMSGRKJ-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H35NO4/c1-6-7-11-17(2)14-19(15-20(24)27-22(3,4)5)23-21(25)26-16-18-12-9-8-10-13-18/h8-10,12-13,17,19H,6-7,11,14-16H2,1-5H3,(H,23,25)/t17-,19+/m1/s1.
What are the key properties of tert-butyl (3S,5R)-5-methyl-3-(phenylmethoxycarbonylamino)nonanoate?
tert-butyl (3S,5R)-5-methyl-3-(phenylmethoxycarbonylamino)nonanoate has a molecular weight of 377.53 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-5-methyl-3-(phenylmethoxycarbonylamino)nonanoate is sourced from PubChem (CID 141082792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).