2-amino-3-[3,4-bis(4,4-dimethylpentanoyloxy)phenyl]propanoic acid

C23H35NO6 — CID 77437238

IUPAC2-amino-3-[3,4-bis(4,4-dimethylpentanoyloxy)phenyl]propanoic acid
SMILESCC(C)(C)CCC(=O)Oc1ccc(CC(N)C(=O)O)cc1OC(=O)CCC(C)(C)C
InChIInChI=1S/C23H35NO6/c1-22(2,3)11-9-19(25)29-17-8-7-15(13-16(24)21(27)28)14-18(17)30-20(26)10-12-23(4,5)6/h7-8,14,16H,9-13,24H2,1-6H3,(H,27,28)
InChIKeyFBRAIAOUSCGBOR-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.10
Rot. Bonds9

About 2-amino-3-[3,4-bis(4,4-dimethylpentanoyloxy)phenyl]propanoic acid

2-amino-3-[3,4-bis(4,4-dimethylpentanoyloxy)phenyl]propanoic acid (PubChem CID 77437238) has the molecular formula C23H35NO6 and a molecular weight of 421.53 g/mol. Its IUPAC name is 2-amino-3-[3,4-bis(4,4-dimethylpentanoyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3,4-bis(4,4-dimethylpentanoyloxy)phenyl]propanoic acid
PubChem CID77437238
Molecular FormulaC23H35NO6
Molecular Weight421.53 g/mol
Exact Mass421.25
IUPAC Name2-amino-3-[3,4-bis(4,4-dimethylpentanoyloxy)phenyl]propanoic acid
SMILESCC(C)(C)CCC(=O)Oc1ccc(CC(N)C(=O)O)cc1OC(=O)CCC(C)(C)C
InChIInChI=1S/C23H35NO6/c1-22(2,3)11-9-19(25)29-17-8-7-15(13-16(24)21(27)28)14-18(17)30-20(26)10-12-23(4,5)6/h7-8,14,16H,9-13,24H2,1-6H3,(H,27,28)
InChIKeyFBRAIAOUSCGBOR-UHFFFAOYSA-N
XLogP4.10
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2S)-2,3-diamino-3-oxopropyl]-2-propanoyloxyphenyl] propanoate
CID 24759853
[4-(2,3-diamino-3-oxopropyl)-2-propanoyloxyphenyl] propanoate
CID 76723253
(2S)-2-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 175817346
[4-[(2S)-2-amino-3-oxo-3-propan-2-yloxypropyl]-2-pentanoyloxyphenyl] pentanoate
CID 85471444
[4-[(2S)-2-amino-3-[(2S)-2-(3,3-dimethylbutanoyloxy)propoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 91018229
[(2S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate
CID 66950197
[4-[(2S)-2,3-diamino-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
CID 16739134
2-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 54846805
[(2S)-2-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxypropyl] 2,2-dimethylpropanoate
CID 91235388
(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid
CID 57319937
[(2S)-3-methoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate
CID 66951258
[4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-pentanoyloxybutan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate
CID 91126721

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3,4-bis(4,4-dimethylpentanoyloxy)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[3,4-bis(4,4-dimethylpentanoyloxy)phenyl]propanoic acid (CID 77437238) is 2-amino-3-[3,4-bis(4,4-dimethylpentanoyloxy)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[3,4-bis(4,4-dimethylpentanoyloxy)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[3,4-bis(4,4-dimethylpentanoyloxy)phenyl]propanoic acid is CC(C)(C)CCC(=O)Oc1ccc(CC(N)C(=O)O)cc1OC(=O)CCC(C)(C)C.
What is the InChIKey of 2-amino-3-[3,4-bis(4,4-dimethylpentanoyloxy)phenyl]propanoic acid?
The InChIKey is FBRAIAOUSCGBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO6/c1-22(2,3)11-9-19(25)29-17-8-7-15(13-16(24)21(27)28)14-18(17)30-20(26)10-12-23(4,5)6/h7-8,14,16H,9-13,24H2,1-6H3,(H,27,28).
What are the key properties of 2-amino-3-[3,4-bis(4,4-dimethylpentanoyloxy)phenyl]propanoic acid?
2-amino-3-[3,4-bis(4,4-dimethylpentanoyloxy)phenyl]propanoic acid has a molecular weight of 421.53 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3,4-bis(4,4-dimethylpentanoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 77437238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).