(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-ethoxycarbonyloxyhexanoic acid

C19H25NO11 — CID 66950862

IUPAC(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-ethoxycarbonyloxyhexanoic acid
SMILESCCOC(=O)OC(C)CC(c1ccc(OC(=O)OC)c(OC(=O)OC)c1)[C@H](N)C(=O)O
InChIInChI=1S/C19H25NO11/c1-5-28-19(25)29-10(2)8-12(15(20)16(21)22)11-6-7-13(30-17(23)26-3)14(9-11)31-18(24)27-4/h6-7,9-10,12,15H,5,8,20H2,1-4H3,(H,21,22)/t10?,12?,15-/m0/s1
InChIKeyJIAHRXNGGCOJPJ-QHAMSDLMSA-N
MW443.41 g/mol
LogP2.42
Rot. Bonds9

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

(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-ethoxycarbonyloxyhexanoic acid (PubChem CID 66950862) has the molecular formula C19H25NO11 and a molecular weight of 443.41 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-ethoxycarbonyloxyhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-ethoxycarbonyloxyhexanoic acid
PubChem CID66950862
Molecular FormulaC19H25NO11
Molecular Weight443.41 g/mol
Exact Mass443.14
IUPAC Name(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-ethoxycarbonyloxyhexanoic acid
SMILESCCOC(=O)OC(C)CC(c1ccc(OC(=O)OC)c(OC(=O)OC)c1)[C@H](N)C(=O)O
InChIInChI=1S/C19H25NO11/c1-5-28-19(25)29-10(2)8-12(15(20)16(21)22)11-6-7-13(30-17(23)26-3)14(9-11)31-18(24)27-4/h6-7,9-10,12,15H,5,8,20H2,1-4H3,(H,21,22)/t10?,12?,15-/m0/s1
InChIKeyJIAHRXNGGCOJPJ-QHAMSDLMSA-N
XLogP2.42
TPSA169.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.41
LogP ≤ 52.42
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(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid
CID 66948761
(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylbutanoyloxy)hexanoic acid
CID 66946733
(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(pentoxycarbonyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid
CID 66948910
(2R)-2-amino-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]hexanoic acid
CID 66945241
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-propanoyloxyhexanoic acid
CID 66944383
(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(propoxycarbonyloxy)phenyl]-5-(3-methylbutoxycarbonyloxy)hexanoic acid
CID 66945035
(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid
CID 66948295
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid
CID 66947926
(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid
CID 66947680
(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(methoxycarbonyloxy)phenyl]-5-ethoxycarbonyloxyhexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-ethoxycarbonyloxyhexanoic acid (CID 66950862) is (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-ethoxycarbonyloxyhexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-ethoxycarbonyloxyhexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-ethoxycarbonyloxyhexanoic acid is CCOC(=O)OC(C)CC(c1ccc(OC(=O)OC)c(OC(=O)OC)c1)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-ethoxycarbonyloxyhexanoic acid?
The InChIKey is JIAHRXNGGCOJPJ-QHAMSDLMSA-N. The full InChI is InChI=1S/C19H25NO11/c1-5-28-19(25)29-10(2)8-12(15(20)16(21)22)11-6-7-13(30-17(23)26-3)14(9-11)31-18(24)27-4/h6-7,9-10,12,15H,5,8,20H2,1-4H3,(H,21,22)/t10?,12?,15-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-ethoxycarbonyloxyhexanoic acid?
(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-ethoxycarbonyloxyhexanoic acid has a molecular weight of 443.41 g/mol, XLogP of 2.42, 9 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(methoxycarbonyloxy)phenyl]-5-ethoxycarbonyloxyhexanoic acid is sourced from PubChem (CID 66950862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).