(2-methylpropan-2-yl)oxycarbonyl (2R)-2-amino-2-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]acetate

C19H27NO7 — CID 150284839

IUPAC(2-methylpropan-2-yl)oxycarbonyl (2R)-2-amino-2-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]acetate
SMILESCC(C)(C)OC(=O)OC(=O)[C@H](N)c1ccc(OC[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C19H27NO7/c1-18(2,3)27-17(22)25-16(21)15(20)12-6-8-13(9-7-12)23-10-14-11-24-19(4,5)26-14/h6-9,14-15H,10-11,20H2,1-5H3/t14-,15+/m0/s1
InChIKeyGGIVAWLWQFVSOS-LSDHHAIUSA-N
MW381.43 g/mol
LogP2.69
Rot. Bonds5

About (2-methylpropan-2-yl)oxycarbonyl (2R)-2-amino-2-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]acetate

(2-methylpropan-2-yl)oxycarbonyl (2R)-2-amino-2-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]acetate (PubChem CID 150284839) has the molecular formula C19H27NO7 and a molecular weight of 381.43 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxycarbonyl (2R)-2-amino-2-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxycarbonyl (2R)-2-amino-2-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]acetate
PubChem CID150284839
Molecular FormulaC19H27NO7
Molecular Weight381.43 g/mol
Exact Mass381.18
IUPAC Name(2-methylpropan-2-yl)oxycarbonyl (2R)-2-amino-2-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]acetate
SMILESCC(C)(C)OC(=O)OC(=O)[C@H](N)c1ccc(OC[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C19H27NO7/c1-18(2,3)27-17(22)25-16(21)15(20)12-6-8-13(9-7-12)23-10-14-11-24-19(4,5)26-14/h6-9,14-15H,10-11,20H2,1-5H3/t14-,15+/m0/s1
InChIKeyGGIVAWLWQFVSOS-LSDHHAIUSA-N
XLogP2.69
TPSA106.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxycarbonyl (2R)-2-amino-2-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]acetate?
The IUPAC name of (2-methylpropan-2-yl)oxycarbonyl (2R)-2-amino-2-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]acetate (CID 150284839) is (2-methylpropan-2-yl)oxycarbonyl (2R)-2-amino-2-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]acetate.
What is the SMILES notation for (2-methylpropan-2-yl)oxycarbonyl (2R)-2-amino-2-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]acetate?
The canonical SMILES for (2-methylpropan-2-yl)oxycarbonyl (2R)-2-amino-2-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]acetate is CC(C)(C)OC(=O)OC(=O)[C@H](N)c1ccc(OC[C@H]2COC(C)(C)O2)cc1.
What is the InChIKey of (2-methylpropan-2-yl)oxycarbonyl (2R)-2-amino-2-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]acetate?
The InChIKey is GGIVAWLWQFVSOS-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H27NO7/c1-18(2,3)27-17(22)25-16(21)15(20)12-6-8-13(9-7-12)23-10-14-11-24-19(4,5)26-14/h6-9,14-15H,10-11,20H2,1-5H3/t14-,15+/m0/s1.
What are the key properties of (2-methylpropan-2-yl)oxycarbonyl (2R)-2-amino-2-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]acetate?
(2-methylpropan-2-yl)oxycarbonyl (2R)-2-amino-2-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]acetate has a molecular weight of 381.43 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxycarbonyl (2R)-2-amino-2-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 150284839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).