benzyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C20H23NO4 — CID 2364839

IUPACbenzyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H23NO4/c1-15(2)18(19(22)24-13-16-9-5-3-6-10-16)21-20(23)25-14-17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3,(H,21,23)/t18-/m0/s1
InChIKeyIFYSBYLSNRMCCS-SFHVURJKSA-N
MW341.41 g/mol
LogP3.68
Rot. Bonds7

About benzyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

benzyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 2364839) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is benzyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID2364839
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namebenzyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H23NO4/c1-15(2)18(19(22)24-13-16-9-5-3-6-10-16)21-20(23)25-14-17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3,(H,21,23)/t18-/m0/s1
InChIKeyIFYSBYLSNRMCCS-SFHVURJKSA-N
XLogP3.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Mdl-28170
CID 72430
Benzyloxycarbonylglycine
CID 14349
N-(Benzyloxycarbonyl)aspartic acid
CID 2723942
Benzyl (S)-(-)-tetrahydro-5-oxo-3-furanylcarbamate
CID 697922
N-tert-Butoxycarbonyl-L-aspartic acid beta-benzyl ester
CID 1581888
Benzyloxycarbonyl-L-phenylalanine
CID 70878
IN2-(benzyloxycarbonyl)-N6-(tert-butoxycarbonyl)-L-lysine
CID 98765
N-carbobenzyloxyalanine
CID 736104
N-Carbobenzyloxy-D-serine-beta-lactone
CID 489183
N-Carbobenzoyl-DL-valine
CID 97743
Tl-3-093
CID 444425
Z-Phe-Leu-OH
CID 7272330

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of benzyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 2364839) is benzyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for benzyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for benzyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is IFYSBYLSNRMCCS-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23NO4/c1-15(2)18(19(22)24-13-16-9-5-3-6-10-16)21-20(23)25-14-17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3,(H,21,23)/t18-/m0/s1.
What are the key properties of benzyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
benzyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 341.41 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 2364839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).