tert-butyl (2S)-2-benzamido-3-hydroxynonanoate

C20H31NO4 — CID 101351639

IUPACtert-butyl (2S)-2-benzamido-3-hydroxynonanoate
SMILESCCCCCCC(O)[C@H](NC(=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO4/c1-5-6-7-11-14-16(22)17(19(24)25-20(2,3)4)21-18(23)15-12-9-8-10-13-15/h8-10,12-13,16-17,22H,5-7,11,14H2,1-4H3,(H,21,23)/t16?,17-/m0/s1
InChIKeyWSQPSTMRVFOEHB-DJNXLDHESA-N
MW349.47 g/mol
LogP3.46
Rot. Bonds9

About tert-butyl (2S)-2-benzamido-3-hydroxynonanoate

tert-butyl (2S)-2-benzamido-3-hydroxynonanoate (PubChem CID 101351639) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-benzamido-3-hydroxynonanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-benzamido-3-hydroxynonanoate
PubChem CID101351639
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Nametert-butyl (2S)-2-benzamido-3-hydroxynonanoate
SMILESCCCCCCC(O)[C@H](NC(=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO4/c1-5-6-7-11-14-16(22)17(19(24)25-20(2,3)4)21-18(23)15-12-9-8-10-13-15/h8-10,12-13,16-17,22H,5-7,11,14H2,1-4H3,(H,21,23)/t16?,17-/m0/s1
InChIKeyWSQPSTMRVFOEHB-DJNXLDHESA-N
XLogP3.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-benzamido-3-hydroxy-5-(4-nitrophenyl)pentanoate
CID 101351636
methyl (2S,3R)-2-benzamido-3-hydroxy-7-phenylmethoxyheptanoate
CID 11361143
tert-butyl (2R)-2-benzamidopropanoate
CID 81004223
butyl (2S,3R)-2-benzamido-3-hydroxybutanoate
CID 101068173
tert-butyl 2-(benzylamino)decanoate
CID 162010682
tert-butyl (2R,3S)-3-hydroxy-2-pentylnonanoate
CID 86645806
tert-butyl (2S)-2-benzamido-3-sulfanylpropanoate
CID 10564781
ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoate
CID 101384316
tert-butyl (2S,3S)-2-benzamido-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate
CID 11590604
tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 139986804
4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate
CID 175438683
3-(1-benzamidoheptyl)-5-hydroxybenzoic acid
CID 175424795

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-benzamido-3-hydroxynonanoate?
The IUPAC name of tert-butyl (2S)-2-benzamido-3-hydroxynonanoate (CID 101351639) is tert-butyl (2S)-2-benzamido-3-hydroxynonanoate.
What is the SMILES notation for tert-butyl (2S)-2-benzamido-3-hydroxynonanoate?
The canonical SMILES for tert-butyl (2S)-2-benzamido-3-hydroxynonanoate is CCCCCCC(O)[C@H](NC(=O)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-benzamido-3-hydroxynonanoate?
The InChIKey is WSQPSTMRVFOEHB-DJNXLDHESA-N. The full InChI is InChI=1S/C20H31NO4/c1-5-6-7-11-14-16(22)17(19(24)25-20(2,3)4)21-18(23)15-12-9-8-10-13-15/h8-10,12-13,16-17,22H,5-7,11,14H2,1-4H3,(H,21,23)/t16?,17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-benzamido-3-hydroxynonanoate?
tert-butyl (2S)-2-benzamido-3-hydroxynonanoate has a molecular weight of 349.47 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-benzamido-3-hydroxynonanoate is sourced from PubChem (CID 101351639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).