(2R)-2-amino-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]hexanoic acid

C25H29NO10 — CID 66945241

IUPAC(2R)-2-amino-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]hexanoic acid
SMILESCCOC(=O)Oc1ccc(C(CC(C)OC(=O)c2ccccc2)[C@@H](N)C(=O)O)cc1OC(=O)OCC
InChIInChI=1S/C25H29NO10/c1-4-32-24(30)35-19-12-11-17(14-20(19)36-25(31)33-5-2)18(21(26)22(27)28)13-15(3)34-23(29)16-9-7-6-8-10-16/h6-12,14-15,18,21H,4-5,13,26H2,1-3H3,(H,27,28)/t15?,18?,21-/m1/s1
InChIKeyLUPIYVQWHLSZFL-ZYKWQNGHSA-N
MW503.50 g/mol
LogP3.89
Rot. Bonds11

About (2R)-2-amino-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]hexanoic acid

(2R)-2-amino-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]hexanoic acid (PubChem CID 66945241) has the molecular formula C25H29NO10 and a molecular weight of 503.50 g/mol. Its IUPAC name is (2R)-2-amino-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]hexanoic acid
PubChem CID66945241
Molecular FormulaC25H29NO10
Molecular Weight503.50 g/mol
Exact Mass503.18
IUPAC Name(2R)-2-amino-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]hexanoic acid
SMILESCCOC(=O)Oc1ccc(C(CC(C)OC(=O)c2ccccc2)[C@@H](N)C(=O)O)cc1OC(=O)OCC
InChIInChI=1S/C25H29NO10/c1-4-32-24(30)35-19-12-11-17(14-20(19)36-25(31)33-5-2)18(21(26)22(27)28)13-15(3)34-23(29)16-9-7-6-8-10-16/h6-12,14-15,18,21H,4-5,13,26H2,1-3H3,(H,27,28)/t15?,18?,21-/m1/s1
InChIKeyLUPIYVQWHLSZFL-ZYKWQNGHSA-N
XLogP3.89
TPSA160.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.50
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]hexanoic acid
CID 66944030
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]hexanoic acid
CID 66945662
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]hexanoic acid
CID 66945598
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]hexanoic acid
CID 66944031
(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-ethoxycarbonyloxyhexanoic acid
CID 66950862
(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-(2-methylbutan-2-yloxycarbonyloxy)hexanoic acid
CID 66943239
(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)hexanoic acid
CID 66951443
(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid
CID 66948295
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid
CID 66948910
(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(2-methylbutanoyloxy)hexanoic acid
CID 66944351
(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid
CID 66947680
(2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid
CID 66947551

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]hexanoic acid?
The IUPAC name of (2R)-2-amino-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]hexanoic acid (CID 66945241) is (2R)-2-amino-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]hexanoic acid.
What is the SMILES notation for (2R)-2-amino-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]hexanoic acid?
The canonical SMILES for (2R)-2-amino-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]hexanoic acid is CCOC(=O)Oc1ccc(C(CC(C)OC(=O)c2ccccc2)[C@@H](N)C(=O)O)cc1OC(=O)OCC.
What is the InChIKey of (2R)-2-amino-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]hexanoic acid?
The InChIKey is LUPIYVQWHLSZFL-ZYKWQNGHSA-N. The full InChI is InChI=1S/C25H29NO10/c1-4-32-24(30)35-19-12-11-17(14-20(19)36-25(31)33-5-2)18(21(26)22(27)28)13-15(3)34-23(29)16-9-7-6-8-10-16/h6-12,14-15,18,21H,4-5,13,26H2,1-3H3,(H,27,28)/t15?,18?,21-/m1/s1.
What are the key properties of (2R)-2-amino-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]hexanoic acid?
(2R)-2-amino-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]hexanoic acid has a molecular weight of 503.50 g/mol, XLogP of 3.89, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]hexanoic acid is sourced from PubChem (CID 66945241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).