[(3S)-3-amino-4-methoxy-3-[[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-oxobutyl] 3-methylpentanoate

C30H47NO10 — CID 66945813

IUPAC[(3S)-3-amino-4-methoxy-3-[[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-oxobutyl] 3-methylpentanoate
SMILESCCC(C)CC(=O)OCC[C@@](N)(Cc1ccc(OC(=O)O[C@@H](C)C(C)C)c(OC(=O)OC(C)C(C)C)c1)C(=O)OC
InChIInChI=1S/C30H47NO10/c1-10-20(6)15-26(32)37-14-13-30(31,27(33)36-9)17-23-11-12-24(40-28(34)38-21(7)18(2)3)25(16-23)41-29(35)39-22(8)19(4)5/h11-12,16,18-22H,10,13-15,17,31H2,1-9H3/t20?,21-,22?,30+/m0/s1
InChIKeyCZYUESQJIXUWFW-RXFLDNGKSA-N
MW581.70 g/mol
LogP5.59
Rot. Bonds15

About [(3S)-3-amino-4-methoxy-3-[[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-oxobutyl] 3-methylpentanoate

[(3S)-3-amino-4-methoxy-3-[[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-oxobutyl] 3-methylpentanoate (PubChem CID 66945813) has the molecular formula C30H47NO10 and a molecular weight of 581.70 g/mol. Its IUPAC name is [(3S)-3-amino-4-methoxy-3-[[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-oxobutyl] 3-methylpentanoate.

Molecular Properties

Compound Name[(3S)-3-amino-4-methoxy-3-[[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-oxobutyl] 3-methylpentanoate
PubChem CID66945813
Molecular FormulaC30H47NO10
Molecular Weight581.70 g/mol
Exact Mass581.32
IUPAC Name[(3S)-3-amino-4-methoxy-3-[[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-oxobutyl] 3-methylpentanoate
SMILESCCC(C)CC(=O)OCC[C@@](N)(Cc1ccc(OC(=O)O[C@@H](C)C(C)C)c(OC(=O)OC(C)C(C)C)c1)C(=O)OC
InChIInChI=1S/C30H47NO10/c1-10-20(6)15-26(32)37-14-13-30(31,27(33)36-9)17-23-11-12-24(40-28(34)38-21(7)18(2)3)25(16-23)41-29(35)39-22(8)19(4)5/h11-12,16,18-22H,10,13-15,17,31H2,1-9H3/t20?,21-,22?,30+/m0/s1
InChIKeyCZYUESQJIXUWFW-RXFLDNGKSA-N
XLogP5.59
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [(3S)-3-amino-4-methoxy-3-[[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-oxobutyl] 3-methylpentanoate with MolForge

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Related Compounds

[(3S)-3-amino-3-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 3-methylpentanoate
CID 66943676
[3-amino-3-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] (2S)-2,3-dimethylbutanoate
CID 91168075
methyl (2S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66945951
[(3S)-3-amino-3-[[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]methyl]-4-methoxy-4-oxobutyl] 4-methylpentanoate
CID 66948073
[(3S)-3-amino-3-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 3,3-dimethylbutanoate
CID 66942551
methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66946055
methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-[(2S)-2-methylbutoxy]carbonyloxybutanoate
CID 66943243
[(3S)-3-amino-3-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,3-dimethylbutanoate
CID 66945719
methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-[(2S)-butan-2-yl]oxycarbonyloxybutanoate
CID 66945710
methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
CID 66945328
methyl (2S)-2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66944289
methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate
CID 66946445

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-amino-4-methoxy-3-[[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-oxobutyl] 3-methylpentanoate?
The IUPAC name of [(3S)-3-amino-4-methoxy-3-[[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-oxobutyl] 3-methylpentanoate (CID 66945813) is [(3S)-3-amino-4-methoxy-3-[[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-oxobutyl] 3-methylpentanoate.
What is the SMILES notation for [(3S)-3-amino-4-methoxy-3-[[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-oxobutyl] 3-methylpentanoate?
The canonical SMILES for [(3S)-3-amino-4-methoxy-3-[[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-oxobutyl] 3-methylpentanoate is CCC(C)CC(=O)OCC[C@@](N)(Cc1ccc(OC(=O)O[C@@H](C)C(C)C)c(OC(=O)OC(C)C(C)C)c1)C(=O)OC.
What is the InChIKey of [(3S)-3-amino-4-methoxy-3-[[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-oxobutyl] 3-methylpentanoate?
The InChIKey is CZYUESQJIXUWFW-RXFLDNGKSA-N. The full InChI is InChI=1S/C30H47NO10/c1-10-20(6)15-26(32)37-14-13-30(31,27(33)36-9)17-23-11-12-24(40-28(34)38-21(7)18(2)3)25(16-23)41-29(35)39-22(8)19(4)5/h11-12,16,18-22H,10,13-15,17,31H2,1-9H3/t20?,21-,22?,30+/m0/s1.
What are the key properties of [(3S)-3-amino-4-methoxy-3-[[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-oxobutyl] 3-methylpentanoate?
[(3S)-3-amino-4-methoxy-3-[[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-oxobutyl] 3-methylpentanoate has a molecular weight of 581.70 g/mol, XLogP of 5.59, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-amino-4-methoxy-3-[[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-oxobutyl] 3-methylpentanoate is sourced from PubChem (CID 66945813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).