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

C29H45NO10 — CID 91165077

IUPAC[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)OCC(C)(C)C)c(OC(=O)OCC(C)(C)C)c1
InChIInChI=1S/C29H45NO10/c1-18(2)12-24(31)38-19(3)15-35-25(32)21(30)13-20-10-11-22(39-26(33)36-16-28(4,5)6)23(14-20)40-27(34)37-17-29(7,8)9/h10-11,14,18-19,21H,12-13,15-17,30H2,1-9H3/t19-,21-/m0/s1
InChIKeyTYQVXSOWTREHAR-FPOVZHCZSA-N
MW567.68 g/mol
LogP5.20
Rot. Bonds12

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

[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate (PubChem CID 91165077) 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(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate
PubChem CID91165077
Molecular FormulaC29H45NO10
Molecular Weight567.68 g/mol
Exact Mass567.30
IUPAC Name[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)OCC(C)(C)C)c(OC(=O)OCC(C)(C)C)c1
InChIInChI=1S/C29H45NO10/c1-18(2)12-24(31)38-19(3)15-35-25(32)21(30)13-20-10-11-22(39-26(33)36-16-28(4,5)6)23(14-20)40-27(34)37-17-29(7,8)9/h10-11,14,18-19,21H,12-13,15-17,30H2,1-9H3/t19-,21-/m0/s1
InChIKeyTYQVXSOWTREHAR-FPOVZHCZSA-N
XLogP5.20
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
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] 3-methylbutanoate
CID 91150842
[4-[(2S)-2-amino-3-[(2S)-2-(2,2-dimethylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90975841
[(2S)-1-(2,2-dimethylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate
CID 66947258
[4-[(2S)-2-amino-3-[(2S)-2-(3,3-dimethylbutanoyloxy)propoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 91018229
[(2S)-1-(2-methylbutan-2-yloxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate
CID 66946424
[4-[(2S)-2-amino-3-[(2S)-1-(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
CID 66943832
[(2S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate
CID 66950197
[4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 91143473
[(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(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 3,3-dimethylbutanoate
CID 91139064
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] butanoate
CID 91025877

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate?
The IUPAC name of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate (CID 91165077) is [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate.
What is the SMILES notation for [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate?
The canonical SMILES for [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate is CC(C)CC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)OCC(C)(C)C)c(OC(=O)OCC(C)(C)C)c1.
What is the InChIKey of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate?
The InChIKey is TYQVXSOWTREHAR-FPOVZHCZSA-N. The full InChI is InChI=1S/C29H45NO10/c1-18(2)12-24(31)38-19(3)15-35-25(32)21(30)13-20-10-11-22(39-26(33)36-16-28(4,5)6)23(14-20)40-27(34)37-17-29(7,8)9/h10-11,14,18-19,21H,12-13,15-17,30H2,1-9H3/t19-,21-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate?
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate has a molecular weight of 567.68 g/mol, XLogP of 5.20, 12 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(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate is sourced from PubChem (CID 91165077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).