[(2S)-1-butoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate

C29H45NO11 — CID 91367679

IUPAC[(2S)-1-butoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate
SMILESCCCCOC(=O)OC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OC(C)C(C)C)c(OC(=O)OC(C)C(C)C)c1
InChIInChI=1S/C29H45NO11/c1-9-10-13-35-27(32)36-16-19(6)37-26(31)23(30)14-22-11-12-24(40-28(33)38-20(7)17(2)3)25(15-22)41-29(34)39-21(8)18(4)5/h11-12,15,17-21,23H,9-10,13-14,16,30H2,1-8H3/t19-,20?,21?,23-/m0/s1
InChIKeyLQNKMBAIKFUFRZ-XLLVLBFCSA-N
MW583.68 g/mol
LogP5.56
Rot. Bonds15

About [(2S)-1-butoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate

[(2S)-1-butoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate (PubChem CID 91367679) has the molecular formula C29H45NO11 and a molecular weight of 583.68 g/mol. Its IUPAC name is [(2S)-1-butoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate.

Molecular Properties

Compound Name[(2S)-1-butoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate
PubChem CID91367679
Molecular FormulaC29H45NO11
Molecular Weight583.68 g/mol
Exact Mass583.30
IUPAC Name[(2S)-1-butoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate
SMILESCCCCOC(=O)OC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OC(C)C(C)C)c(OC(=O)OC(C)C(C)C)c1
InChIInChI=1S/C29H45NO11/c1-9-10-13-35-27(32)36-16-19(6)37-26(31)23(30)14-22-11-12-24(40-28(33)38-20(7)17(2)3)25(15-22)41-29(34)39-21(8)18(4)5/h11-12,15,17-21,23H,9-10,13-14,16,30H2,1-8H3/t19-,20?,21?,23-/m0/s1
InChIKeyLQNKMBAIKFUFRZ-XLLVLBFCSA-N
XLogP5.56
TPSA158.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500583.68
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate
CID 90908921
[4-[(2S)-2-amino-3-[(2S)-1-butoxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 66947431
[(2S)-1-propoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate
CID 91454519
[(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate
CID 66944494
[(2S)-1-(3-methylbutan-2-yloxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
CID 90795756
[(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate
CID 154052013
[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-pentoxycarbonyloxypropan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate
CID 91371308
[(2S)-3-(3-methylbutan-2-yloxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate
CID 66951154
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate
CID 91024740
[(2S)-2-(2-methylpropoxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91536915
[(2S,3S)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate
CID 91404780
[(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate
CID 25066892

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-butoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate?
The IUPAC name of [(2S)-1-butoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate (CID 91367679) is [(2S)-1-butoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate.
What is the SMILES notation for [(2S)-1-butoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate?
The canonical SMILES for [(2S)-1-butoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate is CCCCOC(=O)OC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OC(C)C(C)C)c(OC(=O)OC(C)C(C)C)c1.
What is the InChIKey of [(2S)-1-butoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate?
The InChIKey is LQNKMBAIKFUFRZ-XLLVLBFCSA-N. The full InChI is InChI=1S/C29H45NO11/c1-9-10-13-35-27(32)36-16-19(6)37-26(31)23(30)14-22-11-12-24(40-28(33)38-20(7)17(2)3)25(15-22)41-29(34)39-21(8)18(4)5/h11-12,15,17-21,23H,9-10,13-14,16,30H2,1-8H3/t19-,20?,21?,23-/m0/s1.
What are the key properties of [(2S)-1-butoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate?
[(2S)-1-butoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate has a molecular weight of 583.68 g/mol, XLogP of 5.56, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-butoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 91367679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).