(2S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid

C14H17NO6 — CID 135151706

IUPAC(2S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid
SMILESCC1([C@H](NC(=O)OCc2ccccc2)C(=O)O)OCCO1
InChIInChI=1S/C14H17NO6/c1-14(20-7-8-21-14)11(12(16)17)15-13(18)19-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,18)(H,16,17)/t11-/m1/s1
InChIKeySSTOIPONMMFPQE-LLVKDONJSA-N
MW295.29 g/mol
LogP1.13
Rot. Bonds5

About (2S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid

(2S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid (PubChem CID 135151706) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is (2S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name(2S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid
PubChem CID135151706
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name(2S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid
SMILESCC1([C@H](NC(=O)OCc2ccccc2)C(=O)O)OCCO1
InChIInChI=1S/C14H17NO6/c1-14(20-7-8-21-14)11(12(16)17)15-13(18)19-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,18)(H,16,17)/t11-/m1/s1
InChIKeySSTOIPONMMFPQE-LLVKDONJSA-N
XLogP1.13
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(2-methyl-1,3-dioxolan-2-yl)acetic acid
CID 135151747
benzyl (2S)-2-(2-methyl-1,3-dioxol-2-yl)-2-(phenylmethoxycarbonylamino)acetate
CID 168868885
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid
CID 71437616
benzyl N-[1-(2,2-dimethylcyclopropyl)ethyl]carbamate
CID 130791608
methyl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(phenylmethoxycarbonylamino)acetate
CID 58911777
benzyl N-[2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate
CID 53422332
(2S)-2-iodo-2-(phenylmethoxycarbonylamino)acetic acid
CID 126547050
benzyl N-[3-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]carbamate
CID 67298262
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid?
The IUPAC name of (2S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid (CID 135151706) is (2S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid.
What is the SMILES notation for (2S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid?
The canonical SMILES for (2S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid is CC1([C@H](NC(=O)OCc2ccccc2)C(=O)O)OCCO1.
What is the InChIKey of (2S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid?
The InChIKey is SSTOIPONMMFPQE-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17NO6/c1-14(20-7-8-21-14)11(12(16)17)15-13(18)19-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,18)(H,16,17)/t11-/m1/s1.
What are the key properties of (2S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid?
(2S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid has a molecular weight of 295.29 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid is sourced from PubChem (CID 135151706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).