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

C31H49NO10 — CID 91313023

IUPAC[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 4-methylpentanoate
SMILESCC(C)CCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(=O)CCC(C)C)cc1OC(=O)OCCC(C)C
InChIInChI=1S/C31H49NO10/c1-19(2)9-12-28(33)39-22(7)23(8)40-29(34)25(32)17-24-10-11-26(41-30(35)37-15-13-20(3)4)27(18-24)42-31(36)38-16-14-21(5)6/h10-11,18-23,25H,9,12-17,32H2,1-8H3/t22-,23-,25-/m0/s1
InChIKeyMMCCFMIHNPKZHD-LSQMVHIFSA-N
MW595.73 g/mol
LogP5.98
Rot. Bonds17

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

[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 4-methylpentanoate (PubChem CID 91313023) has the molecular formula C31H49NO10 and a molecular weight of 595.73 g/mol. Its IUPAC name is [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 4-methylpentanoate.

Molecular Properties

Compound Name[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 4-methylpentanoate
PubChem CID91313023
Molecular FormulaC31H49NO10
Molecular Weight595.73 g/mol
Exact Mass595.34
IUPAC Name[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 4-methylpentanoate
SMILESCC(C)CCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(=O)CCC(C)C)cc1OC(=O)OCCC(C)C
InChIInChI=1S/C31H49NO10/c1-19(2)9-12-28(33)39-22(7)23(8)40-29(34)25(32)17-24-10-11-26(41-30(35)37-15-13-20(3)4)27(18-24)42-31(36)38-16-14-21(5)6/h10-11,18-23,25H,9,12-17,32H2,1-8H3/t22-,23-,25-/m0/s1
InChIKeyMMCCFMIHNPKZHD-LSQMVHIFSA-N
XLogP5.98
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500595.73
LogP ≤ 55.98
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'}

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Related Compounds

[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 4-methylpentanoate
CID 91502334
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(pentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 4-methylpentanoate
CID 91302426
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] benzoate
CID 91075302
[(2S,3S)-3-(3-methylbutoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate
CID 91535453
[(2S,3S)-3-pentan-2-yloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate
CID 90798955
[4-[(2S)-2-amino-3-[(2S,3S)-3-(2-methylpropoxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 91524754
[(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-[(2S)-3-(2,3-dimethylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 66950073
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate
CID 66950024
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] pentanoate
CID 90911495
[4-[(2S)-2-amino-3-[(2S)-2-(3-methylbutoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 91494833
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate
CID 91438735

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 4-methylpentanoate?
The IUPAC name of [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 4-methylpentanoate (CID 91313023) is [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 4-methylpentanoate.
What is the SMILES notation for [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 4-methylpentanoate?
The canonical SMILES for [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 4-methylpentanoate is CC(C)CCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(=O)CCC(C)C)cc1OC(=O)OCCC(C)C.
What is the InChIKey of [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 4-methylpentanoate?
The InChIKey is MMCCFMIHNPKZHD-LSQMVHIFSA-N. The full InChI is InChI=1S/C31H49NO10/c1-19(2)9-12-28(33)39-22(7)23(8)40-29(34)25(32)17-24-10-11-26(41-30(35)37-15-13-20(3)4)27(18-24)42-31(36)38-16-14-21(5)6/h10-11,18-23,25H,9,12-17,32H2,1-8H3/t22-,23-,25-/m0/s1.
What are the key properties of [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 4-methylpentanoate?
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 4-methylpentanoate has a molecular weight of 595.73 g/mol, XLogP of 5.98, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 4-methylpentanoate is sourced from PubChem (CID 91313023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).