(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid

C31H49NO11 — CID 66950115

IUPAC(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid
SMILESCCCCCOC(=O)OC(C)C(C)C(c1ccc(OC(=O)OCCC(C)C)c(OC(=O)OCCC(C)C)c1)[C@H](N)C(=O)O
InChIInChI=1S/C31H49NO11/c1-8-9-10-15-38-29(35)41-22(7)21(6)26(27(32)28(33)34)23-11-12-24(42-30(36)39-16-13-19(2)3)25(18-23)43-31(37)40-17-14-20(4)5/h11-12,18-22,26-27H,8-10,13-17,32H2,1-7H3,(H,33,34)/t21?,22?,26?,27-/m0/s1
InChIKeyOZOWPPLZDOWRJE-JFOWTJHLSA-N
MW611.73 g/mol
LogP6.67
Rot. Bonds18

About (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid

(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid (PubChem CID 66950115) has the molecular formula C31H49NO11 and a molecular weight of 611.73 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid
PubChem CID66950115
Molecular FormulaC31H49NO11
Molecular Weight611.73 g/mol
Exact Mass611.33
IUPAC Name(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid
SMILESCCCCCOC(=O)OC(C)C(C)C(c1ccc(OC(=O)OCCC(C)C)c(OC(=O)OCCC(C)C)c1)[C@H](N)C(=O)O
InChIInChI=1S/C31H49NO11/c1-8-9-10-15-38-29(35)41-22(7)21(6)26(27(32)28(33)34)23-11-12-24(42-30(36)39-16-13-19(2)3)25(18-23)43-31(37)40-17-14-20(4)5/h11-12,18-22,26-27H,8-10,13-17,32H2,1-7H3,(H,33,34)/t21?,22?,26?,27-/m0/s1
InChIKeyOZOWPPLZDOWRJE-JFOWTJHLSA-N
XLogP6.67
TPSA169.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500611.73
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutanoyloxy)hexanoic acid
CID 66946869
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid
CID 66951159
(2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid
CID 66950966
(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)hexanoic acid
CID 66951602
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid
CID 66949687
(2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylhexanoic acid
CID 66950957
(2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylpropanoyloxy)hexanoic acid
CID 66951450
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methylhexanoic acid
CID 66948641
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid
CID 66951048
(2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid
CID 66949782
(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid
CID 66949335
(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid
CID 66947004

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid (CID 66950115) is (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid is CCCCCOC(=O)OC(C)C(C)C(c1ccc(OC(=O)OCCC(C)C)c(OC(=O)OCCC(C)C)c1)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid?
The InChIKey is OZOWPPLZDOWRJE-JFOWTJHLSA-N. The full InChI is InChI=1S/C31H49NO11/c1-8-9-10-15-38-29(35)41-22(7)21(6)26(27(32)28(33)34)23-11-12-24(42-30(36)39-16-13-19(2)3)25(18-23)43-31(37)40-17-14-20(4)5/h11-12,18-22,26-27H,8-10,13-17,32H2,1-7H3,(H,33,34)/t21?,22?,26?,27-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid?
(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid has a molecular weight of 611.73 g/mol, XLogP of 6.67, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid is sourced from PubChem (CID 66950115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).