[(3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate

C29H45NO8 — CID 66950973

IUPAC[(3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate
SMILESCCCCCC(=O)OC(C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1
InChIInChI=1S/C29H45NO8/c1-8-9-10-11-26(31)35-20(6)21(7)36-29(34)23(30)16-22-12-13-24(37-27(32)14-18(2)3)25(17-22)38-28(33)15-19(4)5/h12-13,17-21,23H,8-11,14-16,30H2,1-7H3/t20?,21-,23-/m0/s1
InChIKeyNGQOXVXNILYAMZ-ZXNYFWILSA-N
MW535.68 g/mol
LogP4.90
Rot. Bonds16

About [(3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate

[(3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate (PubChem CID 66950973) 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-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate.

Molecular Properties

Compound Name[(3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate
PubChem CID66950973
Molecular FormulaC29H45NO8
Molecular Weight535.68 g/mol
Exact Mass535.31
IUPAC Name[(3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate
SMILESCCCCCC(=O)OC(C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1
InChIInChI=1S/C29H45NO8/c1-8-9-10-11-26(31)35-20(6)21(7)36-29(34)23(30)16-22-12-13-24(37-27(32)14-18(2)3)25(17-22)38-28(33)15-19(4)5/h12-13,17-21,23H,8-11,14-16,30H2,1-7H3/t20?,21-,23-/m0/s1
InChIKeyNGQOXVXNILYAMZ-ZXNYFWILSA-N
XLogP4.90
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.68
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate
CID 91233805
[4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-pentanoyloxybutan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate
CID 91126721
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate
CID 66950024
[4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-propanoyloxybutan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate
CID 91281234
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate
CID 91109516
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] pentanoate
CID 90911495
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(pentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 4-methylpentanoate
CID 91302426
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate
CID 66946926
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] pentanoate
CID 90973070
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylpentanoate
CID 90841555
[4-[(2S)-3-[(2S)-3-acetyloxybutan-2-yl]oxy-2-amino-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate
CID 66950946
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate
CID 66946808

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate?
The IUPAC name of [(3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate (CID 66950973) is [(3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate.
What is the SMILES notation for [(3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate?
The canonical SMILES for [(3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate is CCCCCC(=O)OC(C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1.
What is the InChIKey of [(3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate?
The InChIKey is NGQOXVXNILYAMZ-ZXNYFWILSA-N. The full InChI is InChI=1S/C29H45NO8/c1-8-9-10-11-26(31)35-20(6)21(7)36-29(34)23(30)16-22-12-13-24(37-27(32)14-18(2)3)25(17-22)38-28(33)15-19(4)5/h12-13,17-21,23H,8-11,14-16,30H2,1-7H3/t20?,21-,23-/m0/s1.
What are the key properties of [(3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate?
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate has a molecular weight of 535.68 g/mol, XLogP of 4.90, 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-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate is sourced from PubChem (CID 66950973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).