(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxy-4-methylpentanoic acid

C31H47NO11 — CID 66944971

IUPAC(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxy-4-methylpentanoic acid
SMILESCCCCCOC(=O)Oc1ccc(C(C(C)COC(=O)OC2CCCCC2)[C@H](N)C(=O)O)cc1OC(=O)OCCCCC
InChIInChI=1S/C31H47NO11/c1-4-6-11-17-38-29(35)42-24-16-15-22(19-25(24)43-30(36)39-18-12-7-5-2)26(27(32)28(33)34)21(3)20-40-31(37)41-23-13-9-8-10-14-23/h15-16,19,21,23,26-27H,4-14,17-18,20,32H2,1-3H3,(H,33,34)/t21?,26?,27-/m0/s1
InChIKeyVGYRMNJPLVWPSQ-OFHXQBPLSA-N
MW609.71 g/mol
LogP6.72
Rot. Bonds17

About (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxy-4-methylpentanoic acid

(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxy-4-methylpentanoic acid (PubChem CID 66944971) has the molecular formula C31H47NO11 and a molecular weight of 609.71 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxy-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxy-4-methylpentanoic acid
PubChem CID66944971
Molecular FormulaC31H47NO11
Molecular Weight609.71 g/mol
Exact Mass609.31
IUPAC Name(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxy-4-methylpentanoic acid
SMILESCCCCCOC(=O)Oc1ccc(C(C(C)COC(=O)OC2CCCCC2)[C@H](N)C(=O)O)cc1OC(=O)OCCCCC
InChIInChI=1S/C31H47NO11/c1-4-6-11-17-38-29(35)42-24-16-15-22(19-25(24)43-30(36)39-18-12-7-5-2)26(27(32)28(33)34)21(3)20-40-31(37)41-23-13-9-8-10-14-23/h15-16,19,21,23,26-27H,4-14,17-18,20,32H2,1-3H3,(H,33,34)/t21?,26?,27-/m0/s1
InChIKeyVGYRMNJPLVWPSQ-OFHXQBPLSA-N
XLogP6.72
TPSA169.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500609.71
LogP ≤ 56.72
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(butoxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid
CID 66947029
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid
CID 66946957
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid
CID 66943397
(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxy-4-methylpentanoic acid
CID 66946248
(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
CID 66944799
(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid
CID 66943957
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-propoxycarbonyloxypentanoic acid
CID 66948141
(2S)-5-acetyloxy-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methylpentanoic acid
CID 66944960
(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(butan-2-yloxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxy-4-methylpentanoic acid
CID 66947711
(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylpentanoic acid
CID 66947160

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxy-4-methylpentanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxy-4-methylpentanoic acid (CID 66944971) is (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxy-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxy-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxy-4-methylpentanoic acid is CCCCCOC(=O)Oc1ccc(C(C(C)COC(=O)OC2CCCCC2)[C@H](N)C(=O)O)cc1OC(=O)OCCCCC.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxy-4-methylpentanoic acid?
The InChIKey is VGYRMNJPLVWPSQ-OFHXQBPLSA-N. The full InChI is InChI=1S/C31H47NO11/c1-4-6-11-17-38-29(35)42-24-16-15-22(19-25(24)43-30(36)39-18-12-7-5-2)26(27(32)28(33)34)21(3)20-40-31(37)41-23-13-9-8-10-14-23/h15-16,19,21,23,26-27H,4-14,17-18,20,32H2,1-3H3,(H,33,34)/t21?,26?,27-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxy-4-methylpentanoic acid?
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxy-4-methylpentanoic acid has a molecular weight of 609.71 g/mol, XLogP of 6.72, 17 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(pentoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxy-4-methylpentanoic acid is sourced from PubChem (CID 66944971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).