(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid

C29H45NO9 — CID 66943798

IUPAC(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid
SMILESCCCCCC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OCC(C)C)C(=O)O)cc1OC(=O)CCCCC
InChIInChI=1S/C29H45NO9/c1-6-8-10-12-26(31)38-24-15-14-22(17-25(24)39-27(32)13-11-9-7-2)16-23(28(33)34)30-18-21(5)37-29(35)36-19-20(3)4/h14-15,17,20-21,23,30H,6-13,16,18-19H2,1-5H3,(H,33,34)/t21?,23-/m0/s1
InChIKeyYMDDUOSGCRHKMZ-YANBTOMASA-N
MW551.68 g/mol
LogP5.44
Rot. Bonds19

About (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid

(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid (PubChem CID 66943798) has the molecular formula C29H45NO9 and a molecular weight of 551.68 g/mol. Its IUPAC name is (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid
PubChem CID66943798
Molecular FormulaC29H45NO9
Molecular Weight551.68 g/mol
Exact Mass551.31
IUPAC Name(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid
SMILESCCCCCC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OCC(C)C)C(=O)O)cc1OC(=O)CCCCC
InChIInChI=1S/C29H45NO9/c1-6-8-10-12-26(31)38-24-15-14-22(17-25(24)39-27(32)13-11-9-7-2)16-23(28(33)34)30-18-21(5)37-29(35)36-19-20(3)4/h14-15,17,20-21,23,30H,6-13,16,18-19H2,1-5H3,(H,33,34)/t21?,23-/m0/s1
InChIKeyYMDDUOSGCRHKMZ-YANBTOMASA-N
XLogP5.44
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.68
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66947967
(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66943585
(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-methylpropan-2-yl)oxycarbonyloxy]propylamino]propanoic acid
CID 66947055
(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-hexanoyloxypropylamino)propanoic acid
CID 66944148
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66951511
[4-[(2S)-3-methoxy-2-[2-(2-methylbutoxycarbonyloxy)propylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate
CID 66952202
(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-butoxycarbonyloxypropylamino)propanoic acid
CID 66948133
methyl (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate
CID 66950653
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid
CID 66944313

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid?
The IUPAC name of (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid (CID 66943798) is (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid?
The canonical SMILES for (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid is CCCCCC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OCC(C)C)C(=O)O)cc1OC(=O)CCCCC.
What is the InChIKey of (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid?
The InChIKey is YMDDUOSGCRHKMZ-YANBTOMASA-N. The full InChI is InChI=1S/C29H45NO9/c1-6-8-10-12-26(31)38-24-15-14-22(17-25(24)39-27(32)13-11-9-7-2)16-23(28(33)34)30-18-21(5)37-29(35)36-19-20(3)4/h14-15,17,20-21,23,30H,6-13,16,18-19H2,1-5H3,(H,33,34)/t21?,23-/m0/s1.
What are the key properties of (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid?
(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid has a molecular weight of 551.68 g/mol, XLogP of 5.44, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid is sourced from PubChem (CID 66943798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).