[(3S)-3-[(2S)-2-amino-3-[3,4-di(pentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate

C29H45NO8 — CID 66946147

IUPAC[(3S)-3-[(2S)-2-amino-3-[3,4-di(pentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate
SMILESCCCCC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)C(C)OC(=O)C(C)(C)CC)cc1OC(=O)CCCC
InChIInChI=1S/C29H45NO8/c1-8-11-13-25(31)37-23-16-15-21(18-24(23)38-26(32)14-12-9-2)17-22(30)27(33)35-19(4)20(5)36-28(34)29(6,7)10-3/h15-16,18-20,22H,8-14,17,30H2,1-7H3/t19-,20?,22-/m0/s1
InChIKeyVPTLEKQSNWIZSI-DJJOMLBWSA-N
MW535.68 g/mol
LogP5.05
Rot. Bonds16

About [(3S)-3-[(2S)-2-amino-3-[3,4-di(pentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate

[(3S)-3-[(2S)-2-amino-3-[3,4-di(pentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate (PubChem CID 66946147) has the molecular formula C29H45NO8 and a molecular weight of 535.68 g/mol. Its IUPAC name is [(3S)-3-[(2S)-2-amino-3-[3,4-di(pentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(3S)-3-[(2S)-2-amino-3-[3,4-di(pentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate
PubChem CID66946147
Molecular FormulaC29H45NO8
Molecular Weight535.68 g/mol
Exact Mass535.31
IUPAC Name[(3S)-3-[(2S)-2-amino-3-[3,4-di(pentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate
SMILESCCCCC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)C(C)OC(=O)C(C)(C)CC)cc1OC(=O)CCCC
InChIInChI=1S/C29H45NO8/c1-8-11-13-25(31)37-23-16-15-21(18-24(23)38-26(32)14-12-9-2)17-22(30)27(33)35-19(4)20(5)36-28(34)29(6,7)10-3/h15-16,18-20,22H,8-14,17,30H2,1-7H3/t19-,20?,22-/m0/s1
InChIKeyVPTLEKQSNWIZSI-DJJOMLBWSA-N
XLogP5.05
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.68
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-pentanoyloxybutan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate
CID 91126721
[4-[(2S)-3-[(2S)-3-acetyloxybutan-2-yl]oxy-2-amino-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate
CID 66950946
[4-[(2S)-2-amino-3-oxo-3-propan-2-yloxypropyl]-2-pentanoyloxyphenyl] pentanoate
CID 85471444
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(pentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 4-methylpentanoate
CID 91302426
[4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-propanoyloxybutan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate
CID 91281234
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate
CID 91230069
[4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-pentan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate
CID 91151456
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] pentanoate
CID 90973070
[4-[(2S)-2-amino-3-[(2S)-3-(2-methylbutan-2-yloxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate
CID 66951404
[4-[(2S)-2-amino-3-[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate
CID 91469064
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] pentanoate
CID 90911495
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate
CID 66946926

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(2S)-2-amino-3-[3,4-di(pentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(3S)-3-[(2S)-2-amino-3-[3,4-di(pentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate (CID 66946147) is [(3S)-3-[(2S)-2-amino-3-[3,4-di(pentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(3S)-3-[(2S)-2-amino-3-[3,4-di(pentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(3S)-3-[(2S)-2-amino-3-[3,4-di(pentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate is CCCCC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)C(C)OC(=O)C(C)(C)CC)cc1OC(=O)CCCC.
What is the InChIKey of [(3S)-3-[(2S)-2-amino-3-[3,4-di(pentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is VPTLEKQSNWIZSI-DJJOMLBWSA-N. The full InChI is InChI=1S/C29H45NO8/c1-8-11-13-25(31)37-23-16-15-21(18-24(23)38-26(32)14-12-9-2)17-22(30)27(33)35-19(4)20(5)36-28(34)29(6,7)10-3/h15-16,18-20,22H,8-14,17,30H2,1-7H3/t19-,20?,22-/m0/s1.
What are the key properties of [(3S)-3-[(2S)-2-amino-3-[3,4-di(pentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate?
[(3S)-3-[(2S)-2-amino-3-[3,4-di(pentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 535.68 g/mol, XLogP of 5.05, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(2S)-2-amino-3-[3,4-di(pentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 66946147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).