[(2S)-2-ethoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate

C27H41NO11 — CID 90893801

IUPAC[(2S)-2-ethoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate
SMILESCCOC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)OCC(C)CC)c(OC(=O)OCC(C)CC)c1
InChIInChI=1S/C27H41NO11/c1-7-17(4)14-35-26(31)38-22-11-10-20(13-23(22)39-27(32)36-15-18(5)8-2)12-21(28)24(29)34-16-19(6)37-25(30)33-9-3/h10-11,13,17-19,21H,7-9,12,14-16,28H2,1-6H3/t17?,18?,19-,21-/m0/s1
InChIKeyOUPQHPGTALAMST-XSNSTOHYSA-N
MW555.62 g/mol
LogP4.78
Rot. Bonds15

About [(2S)-2-ethoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate

[(2S)-2-ethoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate (PubChem CID 90893801) has the molecular formula C27H41NO11 and a molecular weight of 555.62 g/mol. Its IUPAC name is [(2S)-2-ethoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate.

Molecular Properties

Compound Name[(2S)-2-ethoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate
PubChem CID90893801
Molecular FormulaC27H41NO11
Molecular Weight555.62 g/mol
Exact Mass555.27
IUPAC Name[(2S)-2-ethoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate
SMILESCCOC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)OCC(C)CC)c(OC(=O)OCC(C)CC)c1
InChIInChI=1S/C27H41NO11/c1-7-17(4)14-35-26(31)38-22-11-10-20(13-23(22)39-27(32)36-15-18(5)8-2)12-21(28)24(29)34-16-19(6)37-25(30)33-9-3/h10-11,13,17-19,21H,7-9,12,14-16,28H2,1-6H3/t17?,18?,19-,21-/m0/s1
InChIKeyOUPQHPGTALAMST-XSNSTOHYSA-N
XLogP4.78
TPSA158.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.62
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate
CID 91381284
[(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate
CID 91254268
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate
CID 91150842
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2-methylpropanoate
CID 91315934
[(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate;hydrochloride
CID 25066887
1-ethoxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]propanoate
CID 66945234
[4-[(2S)-2-amino-3-[(2S)-2-(2-methylbutoxycarbonyloxy)propoxy]-3-oxopropyl]-2-hexanoyloxyphenyl] hexanoate
CID 90901277
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 4-methylpentanoate
CID 91026182
[(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate
CID 91574935
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] butanoate
CID 91025877
[(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91385012
[(2S)-2-acetyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91343084

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-ethoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate?
The IUPAC name of [(2S)-2-ethoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate (CID 90893801) is [(2S)-2-ethoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate.
What is the SMILES notation for [(2S)-2-ethoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate?
The canonical SMILES for [(2S)-2-ethoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate is CCOC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)OCC(C)CC)c(OC(=O)OCC(C)CC)c1.
What is the InChIKey of [(2S)-2-ethoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate?
The InChIKey is OUPQHPGTALAMST-XSNSTOHYSA-N. The full InChI is InChI=1S/C27H41NO11/c1-7-17(4)14-35-26(31)38-22-11-10-20(13-23(22)39-27(32)36-15-18(5)8-2)12-21(28)24(29)34-16-19(6)37-25(30)33-9-3/h10-11,13,17-19,21H,7-9,12,14-16,28H2,1-6H3/t17?,18?,19-,21-/m0/s1.
What are the key properties of [(2S)-2-ethoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate?
[(2S)-2-ethoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate has a molecular weight of 555.62 g/mol, XLogP of 4.78, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-ethoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 90893801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).