(2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoic acid

C27H41NO10 — CID 66945568

IUPAC(2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoic acid
SMILESCCC(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)OC(C)C(C)C)c(OC(=O)OC(C)C(C)C)c1)C(=O)O
InChIInChI=1S/C27H41NO10/c1-9-24(29)34-17(6)14-28-21(25(30)31)12-20-10-11-22(37-26(32)35-18(7)15(2)3)23(13-20)38-27(33)36-19(8)16(4)5/h10-11,13,15-19,21,28H,9,12,14H2,1-8H3,(H,30,31)/t17?,18?,19?,21-/m0/s1
InChIKeyAVHGQYRRNIFARD-GJFGYCNFSA-N
MW539.62 g/mol
LogP4.73
Rot. Bonds14

About (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoic acid

(2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoic acid (PubChem CID 66945568) has the molecular formula C27H41NO10 and a molecular weight of 539.62 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoic acid
PubChem CID66945568
Molecular FormulaC27H41NO10
Molecular Weight539.62 g/mol
Exact Mass539.27
IUPAC Name(2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoic acid
SMILESCCC(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)OC(C)C(C)C)c(OC(=O)OC(C)C(C)C)c1)C(=O)O
InChIInChI=1S/C27H41NO10/c1-9-24(29)34-17(6)14-28-21(25(30)31)12-20-10-11-22(37-26(32)35-18(7)15(2)3)23(13-20)38-27(33)36-19(8)16(4)5/h10-11,13,15-19,21,28H,9,12,14H2,1-8H3,(H,30,31)/t17?,18?,19?,21-/m0/s1
InChIKeyAVHGQYRRNIFARD-GJFGYCNFSA-N
XLogP4.73
TPSA146.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 54.73
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'}

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Related Compounds

(2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid
CID 66945363
(2S)-3-[3,4-di(propanoyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid
CID 66949423
(2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-2-[2-(3-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid
CID 66949381
(2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,3-dimethylbutanoyloxy)propylamino]propanoic acid
CID 66946101
(2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid
CID 66943515
(2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid
CID 66947755
(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(3-methylpentanoyloxy)propylamino]propanoic acid
CID 66945482
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-butanoyloxypropylamino)propanoic acid
CID 66943917
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid
CID 66944313
methyl (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate
CID 66950685
methyl (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate
CID 66949824
(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-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoic acid?
The IUPAC name of (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoic acid (CID 66945568) is (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoic acid?
The canonical SMILES for (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoic acid is CCC(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)OC(C)C(C)C)c(OC(=O)OC(C)C(C)C)c1)C(=O)O.
What is the InChIKey of (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoic acid?
The InChIKey is AVHGQYRRNIFARD-GJFGYCNFSA-N. The full InChI is InChI=1S/C27H41NO10/c1-9-24(29)34-17(6)14-28-21(25(30)31)12-20-10-11-22(37-26(32)35-18(7)15(2)3)23(13-20)38-27(33)36-19(8)16(4)5/h10-11,13,15-19,21,28H,9,12,14H2,1-8H3,(H,30,31)/t17?,18?,19?,21-/m0/s1.
What are the key properties of (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoic acid?
(2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoic acid has a molecular weight of 539.62 g/mol, XLogP of 4.73, 14 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-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoic acid is sourced from PubChem (CID 66945568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).