[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate

C25H37NO10 — CID 91536820

IUPAC[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate
SMILESCCCCC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)OCCC)c(OC(=O)OCCC)c1
InChIInChI=1S/C25H37NO10/c1-5-8-9-22(27)34-17(4)16-33-23(28)19(26)14-18-10-11-20(35-24(29)31-12-6-2)21(15-18)36-25(30)32-13-7-3/h10-11,15,17,19H,5-9,12-14,16,26H2,1-4H3/t17-,19-/m0/s1
InChIKeyMRUBXLISKRKCMI-HKUYNNGSSA-N
MW511.57 g/mol
LogP4.07
Rot. Bonds15

About [(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate

[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate (PubChem CID 91536820) has the molecular formula C25H37NO10 and a molecular weight of 511.57 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate
PubChem CID91536820
Molecular FormulaC25H37NO10
Molecular Weight511.57 g/mol
Exact Mass511.24
IUPAC Name[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate
SMILESCCCCC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)OCCC)c(OC(=O)OCCC)c1
InChIInChI=1S/C25H37NO10/c1-5-8-9-22(27)34-17(4)16-33-23(28)19(26)14-18-10-11-20(35-24(29)31-12-6-2)21(15-18)36-25(30)32-13-7-3/h10-11,15,17,19H,5-9,12-14,16,26H2,1-4H3/t17-,19-/m0/s1
InChIKeyMRUBXLISKRKCMI-HKUYNNGSSA-N
XLogP4.07
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate 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

[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-propoxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate
CID 91174178
[(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate
CID 91574935
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate
CID 91418691
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] butanoate
CID 91025877
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate
CID 91422676
[(2S)-1-propoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate
CID 91454519
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylpropanoate
CID 90832837
[(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate
CID 91381284
[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-pentoxycarbonyloxypropan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate
CID 91371308
[(2S)-2-pentoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoate
CID 91045691
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate
CID 90876282
[(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate
CID 91073355

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate?
The IUPAC name of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate (CID 91536820) is [(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate.
What is the SMILES notation for [(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate?
The canonical SMILES for [(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate is CCCCC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)OCCC)c(OC(=O)OCCC)c1.
What is the InChIKey of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate?
The InChIKey is MRUBXLISKRKCMI-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H37NO10/c1-5-8-9-22(27)34-17(4)16-33-23(28)19(26)14-18-10-11-20(35-24(29)31-12-6-2)21(15-18)36-25(30)32-13-7-3/h10-11,15,17,19H,5-9,12-14,16,26H2,1-4H3/t17-,19-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate?
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate has a molecular weight of 511.57 g/mol, XLogP of 4.07, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate is sourced from PubChem (CID 91536820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).