(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid

C31H41NO11 — CID 66948227

IUPAC(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid
SMILESCC(C)CCOC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)Oc2ccccc2)C(=O)O)cc1OC(=O)OCCC(C)C
InChIInChI=1S/C31H41NO11/c1-20(2)13-15-38-29(35)42-26-12-11-23(18-27(26)43-30(36)39-16-14-21(3)4)17-25(28(33)34)32-19-22(5)40-31(37)41-24-9-7-6-8-10-24/h6-12,18,20-22,25,32H,13-17,19H2,1-5H3,(H,33,34)/t22?,25-/m0/s1
InChIKeyGIRNZYIEVSWIKP-TUXUZCGSSA-N
MW603.67 g/mol
LogP6.00
Rot. Bonds16

About (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid

(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid (PubChem CID 66948227) has the molecular formula C31H41NO11 and a molecular weight of 603.67 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid
PubChem CID66948227
Molecular FormulaC31H41NO11
Molecular Weight603.67 g/mol
Exact Mass603.27
IUPAC Name(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid
SMILESCC(C)CCOC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)Oc2ccccc2)C(=O)O)cc1OC(=O)OCCC(C)C
InChIInChI=1S/C31H41NO11/c1-20(2)13-15-38-29(35)42-26-12-11-23(18-27(26)43-30(36)39-16-14-21(3)4)17-25(28(33)34)32-19-22(5)40-31(37)41-24-9-7-6-8-10-24/h6-12,18,20-22,25,32H,13-17,19H2,1-5H3,(H,33,34)/t22?,25-/m0/s1
InChIKeyGIRNZYIEVSWIKP-TUXUZCGSSA-N
XLogP6.00
TPSA155.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500603.67
LogP ≤ 56.00
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)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66949211
(2S)-3-(3,4-diacetyloxyphenyl)-2-(2-phenoxycarbonyloxypropylamino)propanoic acid
CID 66946941
(2S)-3-[3,4-di(propanoyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid
CID 66949423
(2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoic acid
CID 66948941
(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-hexanoyloxypropylamino)propanoic acid
CID 66944148
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid
CID 66944313
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66947967
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66949320
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid
CID 66945893
methyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoate
CID 66951673
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66951511
(2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoic acid
CID 66944012

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid?
The IUPAC name of (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid (CID 66948227) is (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid?
The canonical SMILES for (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid is CC(C)CCOC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)Oc2ccccc2)C(=O)O)cc1OC(=O)OCCC(C)C.
What is the InChIKey of (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid?
The InChIKey is GIRNZYIEVSWIKP-TUXUZCGSSA-N. The full InChI is InChI=1S/C31H41NO11/c1-20(2)13-15-38-29(35)42-26-12-11-23(18-27(26)43-30(36)39-16-14-21(3)4)17-25(28(33)34)32-19-22(5)40-31(37)41-24-9-7-6-8-10-24/h6-12,18,20-22,25,32H,13-17,19H2,1-5H3,(H,33,34)/t22?,25-/m0/s1.
What are the key properties of (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid?
(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid has a molecular weight of 603.67 g/mol, XLogP of 6.00, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid is sourced from PubChem (CID 66948227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).