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

C29H37NO10 — CID 66944030

IUPAC(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]hexanoic acid
SMILESCC(C)COC(=O)Oc1ccc(C(CC(C)OC(=O)c2ccccc2)[C@H](N)C(=O)O)cc1OC(=O)OCC(C)C
InChIInChI=1S/C29H37NO10/c1-17(2)15-36-28(34)39-23-12-11-21(14-24(23)40-29(35)37-16-18(3)4)22(25(30)26(31)32)13-19(5)38-27(33)20-9-7-6-8-10-20/h6-12,14,17-19,22,25H,13,15-16,30H2,1-5H3,(H,31,32)/t19?,22?,25-/m0/s1
InChIKeyRAKIPMDXIKUTOW-KRFYGZOHSA-N
MW559.61 g/mol
LogP5.16
Rot. Bonds13

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

(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]hexanoic acid (PubChem CID 66944030) has the molecular formula C29H37NO10 and a molecular weight of 559.61 g/mol. Its IUPAC name is (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]hexanoic acid
PubChem CID66944030
Molecular FormulaC29H37NO10
Molecular Weight559.61 g/mol
Exact Mass559.24
IUPAC Name(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]hexanoic acid
SMILESCC(C)COC(=O)Oc1ccc(C(CC(C)OC(=O)c2ccccc2)[C@H](N)C(=O)O)cc1OC(=O)OCC(C)C
InChIInChI=1S/C29H37NO10/c1-17(2)15-36-28(34)39-23-12-11-21(14-24(23)40-29(35)37-16-18(3)4)22(25(30)26(31)32)13-19(5)38-27(33)20-9-7-6-8-10-20/h6-12,14,17-19,22,25H,13,15-16,30H2,1-5H3,(H,31,32)/t19?,22?,25-/m0/s1
InChIKeyRAKIPMDXIKUTOW-KRFYGZOHSA-N
XLogP5.16
TPSA160.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.61
LogP ≤ 55.16
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

(2R)-2-amino-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]hexanoic acid
CID 66945241
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]hexanoic acid
CID 66945662
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]hexanoic acid
CID 66944031
(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(2-methylpropoxycarbonyloxy)phenyl]-4-methylpentanoic acid
CID 66944834
(2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid
CID 66947551
(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid
CID 66945362
(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid
CID 66945342
(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-ethoxycarbonyloxyhexanoic acid
CID 66950862
(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(3-methylbutoxycarbonyloxy)hexanoic acid
CID 66945035
(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(2-methylbutanoyloxy)hexanoic acid
CID 66944351
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid
CID 66948910

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]hexanoic acid?
The IUPAC name of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]hexanoic acid (CID 66944030) is (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]hexanoic acid?
The canonical SMILES for (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]hexanoic acid is CC(C)COC(=O)Oc1ccc(C(CC(C)OC(=O)c2ccccc2)[C@H](N)C(=O)O)cc1OC(=O)OCC(C)C.
What is the InChIKey of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]hexanoic acid?
The InChIKey is RAKIPMDXIKUTOW-KRFYGZOHSA-N. The full InChI is InChI=1S/C29H37NO10/c1-17(2)15-36-28(34)39-23-12-11-21(14-24(23)40-29(35)37-16-18(3)4)22(25(30)26(31)32)13-19(5)38-27(33)20-9-7-6-8-10-20/h6-12,14,17-19,22,25H,13,15-16,30H2,1-5H3,(H,31,32)/t19?,22?,25-/m0/s1.
What are the key properties of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]hexanoic acid?
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]hexanoic acid has a molecular weight of 559.61 g/mol, XLogP of 5.16, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]hexanoic acid is sourced from PubChem (CID 66944030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).