[4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutanoyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate

C29H45NO8 — CID 91471975

IUPAC[4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutanoyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
SMILESCCC(C)C(=O)OC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)CCC(C)C)c(OC(=O)CCC(C)C)c1
InChIInChI=1S/C29H45NO8/c1-8-20(6)28(33)35-17-21(7)36-29(34)23(30)15-22-11-12-24(37-26(31)13-9-18(2)3)25(16-22)38-27(32)14-10-19(4)5/h11-12,16,18-21,23H,8-10,13-15,17,30H2,1-7H3/t20?,21-,23-/m0/s1
InChIKeyWIYQWJKAADSSLK-ZXNYFWILSA-N
MW535.68 g/mol
LogP4.76
Rot. Bonds16

About [4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutanoyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate

[4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutanoyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate (PubChem CID 91471975) has the molecular formula C29H45NO8 and a molecular weight of 535.68 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutanoyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate.

Molecular Properties

Compound Name[4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutanoyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
PubChem CID91471975
Molecular FormulaC29H45NO8
Molecular Weight535.68 g/mol
Exact Mass535.31
IUPAC Name[4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutanoyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
SMILESCCC(C)C(=O)OC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)CCC(C)C)c(OC(=O)CCC(C)C)c1
InChIInChI=1S/C29H45NO8/c1-8-20(6)28(33)35-17-21(7)36-29(34)23(30)15-22-11-12-24(37-26(31)13-9-18(2)3)25(16-22)38-27(32)14-10-19(4)5/h11-12,16,18-21,23H,8-10,13-15,17,30H2,1-7H3/t20?,21-,23-/m0/s1
InChIKeyWIYQWJKAADSSLK-ZXNYFWILSA-N
XLogP4.76
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 ≤ 54.76
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

[(2S)-2-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxypropyl] 2-methylbutanoate
CID 91040205
[4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutan-2-yloxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 66946274
[4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 91331790
[4-[(2S)-2-amino-3-[(2S)-2-(3-methylbutoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 91494833
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 4-methylpentanoate
CID 91026182
[(2S)-2-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxypropyl] 2-methylbutanoate
CID 91420115
[(2S)-2-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate
CID 90950197
[4-[(2S)-2-amino-3-[(2S,3S)-3-(2-methylpropoxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 91524754
[4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropanoyloxy)propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate
CID 91479406
[(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(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 4-methylpentanoate
CID 91246591
[4-[(2S)-2-amino-3-[(2S)-3-(2,3-dimethylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 66950073

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutanoyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate?
The IUPAC name of [4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutanoyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate (CID 91471975) is [4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutanoyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate.
What is the SMILES notation for [4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutanoyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate?
The canonical SMILES for [4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutanoyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate is CCC(C)C(=O)OC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)CCC(C)C)c(OC(=O)CCC(C)C)c1.
What is the InChIKey of [4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutanoyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate?
The InChIKey is WIYQWJKAADSSLK-ZXNYFWILSA-N. The full InChI is InChI=1S/C29H45NO8/c1-8-20(6)28(33)35-17-21(7)36-29(34)23(30)15-22-11-12-24(37-26(31)13-9-18(2)3)25(16-22)38-27(32)14-10-19(4)5/h11-12,16,18-21,23H,8-10,13-15,17,30H2,1-7H3/t20?,21-,23-/m0/s1.
What are the key properties of [4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutanoyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate?
[4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutanoyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate has a molecular weight of 535.68 g/mol, XLogP of 4.76, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutanoyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate is sourced from PubChem (CID 91471975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).