propan-2-yl (2R)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxymethoxy)phenyl]propanoate

C22H33NO10 — CID 170126404

IUPACpropan-2-yl (2R)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxymethoxy)phenyl]propanoate
SMILESCC(C)OC(=O)OCOc1ccc(C[C@@H](N)C(=O)OC(C)C)cc1OCOC(=O)OC(C)C
InChIInChI=1S/C22H33NO10/c1-13(2)31-20(24)17(23)9-16-7-8-18(27-11-29-21(25)32-14(3)4)19(10-16)28-12-30-22(26)33-15(5)6/h7-8,10,13-15,17H,9,11-12,23H2,1-6H3/t17-/m1/s1
InChIKeyUUTVSUYEONYXRD-QGZVFWFLSA-N
MW471.50 g/mol
LogP3.30
Rot. Bonds12

About propan-2-yl (2R)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxymethoxy)phenyl]propanoate

propan-2-yl (2R)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxymethoxy)phenyl]propanoate (PubChem CID 170126404) has the molecular formula C22H33NO10 and a molecular weight of 471.50 g/mol. Its IUPAC name is propan-2-yl (2R)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxymethoxy)phenyl]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxymethoxy)phenyl]propanoate
PubChem CID170126404
Molecular FormulaC22H33NO10
Molecular Weight471.50 g/mol
Exact Mass471.21
IUPAC Namepropan-2-yl (2R)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxymethoxy)phenyl]propanoate
SMILESCC(C)OC(=O)OCOc1ccc(C[C@@H](N)C(=O)OC(C)C)cc1OCOC(=O)OC(C)C
InChIInChI=1S/C22H33NO10/c1-13(2)31-20(24)17(23)9-16-7-8-18(27-11-29-21(25)32-14(3)4)19(10-16)28-12-30-22(26)33-15(5)6/h7-8,10,13-15,17H,9,11-12,23H2,1-6H3/t17-/m1/s1
InChIKeyUUTVSUYEONYXRD-QGZVFWFLSA-N
XLogP3.30
TPSA141.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[4-[(2S)-2-amino-3-oxo-3-propan-2-yloxypropyl]-2-pentanoyloxyphenyl] pentanoate
CID 85471444
[4-[(2S)-2-amino-3-oxo-3-[(2S)-3-propan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 66944567
1-propan-2-yloxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-pentan-2-yloxycarbonyloxy-4-[(2S)-pentan-2-yl]oxycarbonyloxyphenyl]propanoate
CID 66945166
[(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate
CID 25066892
[(2S)-2-butan-2-yloxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91362159
[(2S)-2-methoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91070250
[(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91385012
propan-2-yl (2S)-3-(4-acetamidophenyl)-2-aminopropanoate;hydrochloride
CID 170693109
[(2S,3S)-3-pentan-2-yloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate
CID 90937282
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] pentanoate
CID 90973070
propan-2-yl (2S)-2-amino-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]propanoate
CID 141006180
propan-2-yl (2S)-2-amino-3-(3-fluorophenyl)propanoate
CID 67419664

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxymethoxy)phenyl]propanoate?
The IUPAC name of propan-2-yl (2R)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxymethoxy)phenyl]propanoate (CID 170126404) is propan-2-yl (2R)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxymethoxy)phenyl]propanoate.
What is the SMILES notation for propan-2-yl (2R)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxymethoxy)phenyl]propanoate?
The canonical SMILES for propan-2-yl (2R)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxymethoxy)phenyl]propanoate is CC(C)OC(=O)OCOc1ccc(C[C@@H](N)C(=O)OC(C)C)cc1OCOC(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2R)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxymethoxy)phenyl]propanoate?
The InChIKey is UUTVSUYEONYXRD-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H33NO10/c1-13(2)31-20(24)17(23)9-16-7-8-18(27-11-29-21(25)32-14(3)4)19(10-16)28-12-30-22(26)33-15(5)6/h7-8,10,13-15,17H,9,11-12,23H2,1-6H3/t17-/m1/s1.
What are the key properties of propan-2-yl (2R)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxymethoxy)phenyl]propanoate?
propan-2-yl (2R)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxymethoxy)phenyl]propanoate has a molecular weight of 471.50 g/mol, XLogP of 3.30, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxymethoxy)phenyl]propanoate is sourced from PubChem (CID 170126404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).