[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate

C29H45NO10 — CID 91150842

IUPAC[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate
SMILESCCC(C)COC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)CC(C)C)cc1OC(=O)OCC(C)CC
InChIInChI=1S/C29H45NO10/c1-8-19(5)15-36-28(33)39-24-11-10-22(14-25(24)40-29(34)37-16-20(6)9-2)13-23(30)27(32)35-17-21(7)38-26(31)12-18(3)4/h10-11,14,18-21,23H,8-9,12-13,15-17,30H2,1-7H3/t19?,20?,21-,23-/m0/s1
InChIKeyCINIQRQZAKYZGX-JRJYRQGGSA-N
MW567.68 g/mol
LogP5.20
Rot. Bonds16

About [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate

[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate (PubChem CID 91150842) has the molecular formula C29H45NO10 and a molecular weight of 567.68 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate
PubChem CID91150842
Molecular FormulaC29H45NO10
Molecular Weight567.68 g/mol
Exact Mass567.30
IUPAC Name[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate
SMILESCCC(C)COC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)CC(C)C)cc1OC(=O)OCC(C)CC
InChIInChI=1S/C29H45NO10/c1-8-19(5)15-36-28(33)39-24-11-10-22(14-25(24)40-29(34)37-16-20(6)9-2)13-23(30)27(32)35-17-21(7)38-26(31)12-18(3)4/h10-11,14,18-21,23H,8-9,12-13,15-17,30H2,1-7H3/t19?,20?,21-,23-/m0/s1
InChIKeyCINIQRQZAKYZGX-JRJYRQGGSA-N
XLogP5.20
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500567.68
LogP ≤ 55.20
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)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 4-methylpentanoate
CID 91026182
[4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
CID 90686843
[(2S)-2-ethoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate
CID 90893801
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate
CID 91165077
[(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate
CID 91381284
[4-[(2S)-2-amino-3-[(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
CID 91446784
[(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
CID 90808249
[4-[(2S)-2-amino-3-[(2S)-2-(2-methylbutoxycarbonyloxy)propoxy]-3-oxopropyl]-2-hexanoyloxyphenyl] hexanoate
CID 90901277
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate
CID 91438735
[(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate
CID 91073355
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] butanoate
CID 91025877
[(2S)-1-(2,2-dimethylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate
CID 66947258

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate?
The IUPAC name of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate (CID 91150842) is [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate.
What is the SMILES notation for [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate?
The canonical SMILES for [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate is CCC(C)COC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)CC(C)C)cc1OC(=O)OCC(C)CC.
What is the InChIKey of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate?
The InChIKey is CINIQRQZAKYZGX-JRJYRQGGSA-N. The full InChI is InChI=1S/C29H45NO10/c1-8-19(5)15-36-28(33)39-24-11-10-22(14-25(24)40-29(34)37-16-20(6)9-2)13-23(30)27(32)35-17-21(7)38-26(31)12-18(3)4/h10-11,14,18-21,23H,8-9,12-13,15-17,30H2,1-7H3/t19?,20?,21-,23-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate?
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate has a molecular weight of 567.68 g/mol, XLogP of 5.20, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate is sourced from PubChem (CID 91150842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).