(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-butanoyloxypropylamino)propanoic acid

C26H39NO10 — CID 66943917

IUPAC(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-butanoyloxypropylamino)propanoic acid
SMILESCCCC(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)OCC(C)C)c(OC(=O)OCC(C)C)c1)C(=O)O
InChIInChI=1S/C26H39NO10/c1-7-8-23(28)35-18(6)13-27-20(24(29)30)11-19-9-10-21(36-25(31)33-14-16(2)3)22(12-19)37-26(32)34-15-17(4)5/h9-10,12,16-18,20,27H,7-8,11,13-15H2,1-6H3,(H,29,30)/t18?,20-/m0/s1
InChIKeyRQXLQSGOELRKKV-IJHRGXPZSA-N
MW525.60 g/mol
LogP4.35
Rot. Bonds15

About (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-butanoyloxypropylamino)propanoic acid

(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-butanoyloxypropylamino)propanoic acid (PubChem CID 66943917) has the molecular formula C26H39NO10 and a molecular weight of 525.60 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-butanoyloxypropylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-butanoyloxypropylamino)propanoic acid
PubChem CID66943917
Molecular FormulaC26H39NO10
Molecular Weight525.60 g/mol
Exact Mass525.26
IUPAC Name(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-butanoyloxypropylamino)propanoic acid
SMILESCCCC(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)OCC(C)C)c(OC(=O)OCC(C)C)c1)C(=O)O
InChIInChI=1S/C26H39NO10/c1-7-8-23(28)35-18(6)13-27-20(24(29)30)11-19-9-10-21(36-25(31)33-14-16(2)3)22(12-19)37-26(32)34-15-17(4)5/h9-10,12,16-18,20,27H,7-8,11,13-15H2,1-6H3,(H,29,30)/t18?,20-/m0/s1
InChIKeyRQXLQSGOELRKKV-IJHRGXPZSA-N
XLogP4.35
TPSA146.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-butanoyloxypropylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66947967
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(3,3-dimethylbutanoyloxy)propylamino]propanoic acid
CID 66951177
(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66943798
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66951511
(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-hexanoyloxypropylamino)propanoic acid
CID 66944148
(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(3-methylpentanoyloxy)propylamino]propanoic acid
CID 66945482
methyl (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate
CID 66949824
(2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoic acid
CID 66948941
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid
CID 66944313
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)propylamino]propanoic acid
CID 66946137
(2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-(2-pentanoyloxypropylamino)propanoic acid
CID 66949275
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66949320

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-butanoyloxypropylamino)propanoic acid?
The IUPAC name of (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-butanoyloxypropylamino)propanoic acid (CID 66943917) is (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-butanoyloxypropylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-butanoyloxypropylamino)propanoic acid?
The canonical SMILES for (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-butanoyloxypropylamino)propanoic acid is CCCC(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)OCC(C)C)c(OC(=O)OCC(C)C)c1)C(=O)O.
What is the InChIKey of (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-butanoyloxypropylamino)propanoic acid?
The InChIKey is RQXLQSGOELRKKV-IJHRGXPZSA-N. The full InChI is InChI=1S/C26H39NO10/c1-7-8-23(28)35-18(6)13-27-20(24(29)30)11-19-9-10-21(36-25(31)33-14-16(2)3)22(12-19)37-26(32)34-15-17(4)5/h9-10,12,16-18,20,27H,7-8,11,13-15H2,1-6H3,(H,29,30)/t18?,20-/m0/s1.
What are the key properties of (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-butanoyloxypropylamino)propanoic acid?
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-butanoyloxypropylamino)propanoic acid has a molecular weight of 525.60 g/mol, XLogP of 4.35, 15 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(2-methylpropoxycarbonyloxy)phenyl]-2-(2-butanoyloxypropylamino)propanoic acid is sourced from PubChem (CID 66943917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).