(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid

C25H35NO11 — CID 66948295

IUPAC(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid
SMILESCCOC(=O)Oc1ccc(C(CC(C)OC(=O)OC2CCCCC2)[C@H](N)C(=O)O)cc1OC(=O)OCC
InChIInChI=1S/C25H35NO11/c1-4-32-23(29)36-19-12-11-16(14-20(19)37-24(30)33-5-2)18(21(26)22(27)28)13-15(3)34-25(31)35-17-9-7-6-8-10-17/h11-12,14-15,17-18,21H,4-10,13,26H2,1-3H3,(H,27,28)/t15?,18?,21-/m0/s1
InChIKeyDJPFNGVSTFTZPQ-RVAKQSJFSA-N
MW525.55 g/mol
LogP4.52
Rot. Bonds11

About (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid

(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid (PubChem CID 66948295) has the molecular formula C25H35NO11 and a molecular weight of 525.55 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid
PubChem CID66948295
Molecular FormulaC25H35NO11
Molecular Weight525.55 g/mol
Exact Mass525.22
IUPAC Name(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid
SMILESCCOC(=O)Oc1ccc(C(CC(C)OC(=O)OC2CCCCC2)[C@H](N)C(=O)O)cc1OC(=O)OCC
InChIInChI=1S/C25H35NO11/c1-4-32-23(29)36-19-12-11-16(14-20(19)37-24(30)33-5-2)18(21(26)22(27)28)13-15(3)34-25(31)35-17-9-7-6-8-10-17/h11-12,14-15,17-18,21H,4-10,13,26H2,1-3H3,(H,27,28)/t15?,18?,21-/m0/s1
InChIKeyDJPFNGVSTFTZPQ-RVAKQSJFSA-N
XLogP4.52
TPSA169.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.55
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid
CID 66948192
(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)hexanoic acid
CID 66951443
(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(propoxycarbonyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid
CID 66947680
(2R)-2-amino-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]hexanoic acid
CID 66945241
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)hexanoic acid
CID 66947036
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid
CID 66948910
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-propanoyloxyhexanoic acid
CID 66944383
(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-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid
CID 66945342
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxyhexanoic acid
CID 66943492

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid (CID 66948295) is (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid is CCOC(=O)Oc1ccc(C(CC(C)OC(=O)OC2CCCCC2)[C@H](N)C(=O)O)cc1OC(=O)OCC.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid?
The InChIKey is DJPFNGVSTFTZPQ-RVAKQSJFSA-N. The full InChI is InChI=1S/C25H35NO11/c1-4-32-23(29)36-19-12-11-16(14-20(19)37-24(30)33-5-2)18(21(26)22(27)28)13-15(3)34-25(31)35-17-9-7-6-8-10-17/h11-12,14-15,17-18,21H,4-10,13,26H2,1-3H3,(H,27,28)/t15?,18?,21-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid?
(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid has a molecular weight of 525.55 g/mol, XLogP of 4.52, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid is sourced from PubChem (CID 66948295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).