benzyl (2S)-2-(2-methyl-1,3-dioxol-2-yl)-2-(phenylmethoxycarbonylamino)acetate

C21H21NO6 — CID 168868885

IUPACbenzyl (2S)-2-(2-methyl-1,3-dioxol-2-yl)-2-(phenylmethoxycarbonylamino)acetate
SMILESCC1([C@H](NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)OC=CO1
InChIInChI=1S/C21H21NO6/c1-21(27-12-13-28-21)18(19(23)25-14-16-8-4-2-5-9-16)22-20(24)26-15-17-10-6-3-7-11-17/h2-13,18H,14-15H2,1H3,(H,22,24)/t18-/m1/s1
InChIKeyVNPXBQQPRALQJC-GOSISDBHSA-N
MW383.40 g/mol
LogP3.26
Rot. Bonds7

About benzyl (2S)-2-(2-methyl-1,3-dioxol-2-yl)-2-(phenylmethoxycarbonylamino)acetate

benzyl (2S)-2-(2-methyl-1,3-dioxol-2-yl)-2-(phenylmethoxycarbonylamino)acetate (PubChem CID 168868885) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is benzyl (2S)-2-(2-methyl-1,3-dioxol-2-yl)-2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Namebenzyl (2S)-2-(2-methyl-1,3-dioxol-2-yl)-2-(phenylmethoxycarbonylamino)acetate
PubChem CID168868885
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Namebenzyl (2S)-2-(2-methyl-1,3-dioxol-2-yl)-2-(phenylmethoxycarbonylamino)acetate
SMILESCC1([C@H](NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)OC=CO1
InChIInChI=1S/C21H21NO6/c1-21(27-12-13-28-21)18(19(23)25-14-16-8-4-2-5-9-16)22-20(24)26-15-17-10-6-3-7-11-17/h2-13,18H,14-15H2,1H3,(H,22,24)/t18-/m1/s1
InChIKeyVNPXBQQPRALQJC-GOSISDBHSA-N
XLogP3.26
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 135151706
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]carbamate
CID 27308455
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid
CID 12524618
benzyl N-[1-(2,2-dimethylcyclopropyl)ethyl]carbamate
CID 130791608
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 11631115

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(2-methyl-1,3-dioxol-2-yl)-2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of benzyl (2S)-2-(2-methyl-1,3-dioxol-2-yl)-2-(phenylmethoxycarbonylamino)acetate (CID 168868885) is benzyl (2S)-2-(2-methyl-1,3-dioxol-2-yl)-2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for benzyl (2S)-2-(2-methyl-1,3-dioxol-2-yl)-2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for benzyl (2S)-2-(2-methyl-1,3-dioxol-2-yl)-2-(phenylmethoxycarbonylamino)acetate is CC1([C@H](NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)OC=CO1.
What is the InChIKey of benzyl (2S)-2-(2-methyl-1,3-dioxol-2-yl)-2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is VNPXBQQPRALQJC-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21NO6/c1-21(27-12-13-28-21)18(19(23)25-14-16-8-4-2-5-9-16)22-20(24)26-15-17-10-6-3-7-11-17/h2-13,18H,14-15H2,1H3,(H,22,24)/t18-/m1/s1.
What are the key properties of benzyl (2S)-2-(2-methyl-1,3-dioxol-2-yl)-2-(phenylmethoxycarbonylamino)acetate?
benzyl (2S)-2-(2-methyl-1,3-dioxol-2-yl)-2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 383.40 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(2-methyl-1,3-dioxol-2-yl)-2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 168868885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).