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

C30H47NO10 — CID 66944148

IUPAC(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-hexanoyloxypropylamino)propanoic acid
SMILESCCCCCC(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)OCCC(C)C)c(OC(=O)OCCC(C)C)c1)C(=O)O
InChIInChI=1S/C30H47NO10/c1-7-8-9-10-27(32)39-22(6)19-31-24(28(33)34)17-23-11-12-25(40-29(35)37-15-13-20(2)3)26(18-23)41-30(36)38-16-14-21(4)5/h11-12,18,20-22,24,31H,7-10,13-17,19H2,1-6H3,(H,33,34)/t22?,24-/m0/s1
InChIKeyOAOSJKQMMIXGEY-GITCGBDTSA-N
MW581.70 g/mol
LogP5.91
Rot. Bonds19

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

(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-hexanoyloxypropylamino)propanoic acid (PubChem CID 66944148) has the molecular formula C30H47NO10 and a molecular weight of 581.70 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-hexanoyloxypropylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-hexanoyloxypropylamino)propanoic acid
PubChem CID66944148
Molecular FormulaC30H47NO10
Molecular Weight581.70 g/mol
Exact Mass581.32
IUPAC Name(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-hexanoyloxypropylamino)propanoic acid
SMILESCCCCCC(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)OCCC(C)C)c(OC(=O)OCCC(C)C)c1)C(=O)O
InChIInChI=1S/C30H47NO10/c1-7-8-9-10-27(32)39-22(6)19-31-24(28(33)34)17-23-11-12-25(40-29(35)37-15-13-20(2)3)26(18-23)41-30(36)38-16-14-21(4)5/h11-12,18,20-22,24,31H,7-10,13-17,19H2,1-6H3,(H,33,34)/t22?,24-/m0/s1
InChIKeyOAOSJKQMMIXGEY-GITCGBDTSA-N
XLogP5.91
TPSA146.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoic acid
CID 66948941
(2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-(2-pentanoyloxypropylamino)propanoic acid
CID 66949275
(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66949211
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-butanoyloxypropylamino)propanoic acid
CID 66943917
(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66943798
(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-hexanoyloxypropylamino)propanoic acid
CID 66946680
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid
CID 66944313
(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid
CID 66948227
(2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66949236
(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
(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66943585

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-hexanoyloxypropylamino)propanoic acid?
The IUPAC name of (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-hexanoyloxypropylamino)propanoic acid (CID 66944148) is (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-hexanoyloxypropylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-hexanoyloxypropylamino)propanoic acid?
The canonical SMILES for (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-hexanoyloxypropylamino)propanoic acid is CCCCCC(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)OCCC(C)C)c(OC(=O)OCCC(C)C)c1)C(=O)O.
What is the InChIKey of (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-hexanoyloxypropylamino)propanoic acid?
The InChIKey is OAOSJKQMMIXGEY-GITCGBDTSA-N. The full InChI is InChI=1S/C30H47NO10/c1-7-8-9-10-27(32)39-22(6)19-31-24(28(33)34)17-23-11-12-25(40-29(35)37-15-13-20(2)3)26(18-23)41-30(36)38-16-14-21(4)5/h11-12,18,20-22,24,31H,7-10,13-17,19H2,1-6H3,(H,33,34)/t22?,24-/m0/s1.
What are the key properties of (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-hexanoyloxypropylamino)propanoic acid?
(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-hexanoyloxypropylamino)propanoic acid has a molecular weight of 581.70 g/mol, XLogP of 5.91, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-hexanoyloxypropylamino)propanoic acid is sourced from PubChem (CID 66944148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).