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

C31H41NO11 — CID 66948332

IUPAC(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxypentanoic acid
SMILESCCC(C)COC(=O)Oc1ccc(C(C(C)COC(=O)Oc2ccccc2)[C@H](N)C(=O)O)cc1OC(=O)OCC(C)CC
InChIInChI=1S/C31H41NO11/c1-6-19(3)16-38-30(36)42-24-14-13-22(15-25(24)43-31(37)39-17-20(4)7-2)26(27(32)28(33)34)21(5)18-40-29(35)41-23-11-9-8-10-12-23/h8-15,19-21,26-27H,6-7,16-18,32H2,1-5H3,(H,33,34)/t19?,20?,21?,26?,27-/m0/s1
InChIKeyVPKYIFULTAGMDZ-UTRYOTDBSA-N
MW603.67 g/mol
LogP6.16
Rot. Bonds15

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

(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxypentanoic acid (PubChem CID 66948332) has the molecular formula C31H41NO11 and a molecular weight of 603.67 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxypentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxypentanoic acid
PubChem CID66948332
Molecular FormulaC31H41NO11
Molecular Weight603.67 g/mol
Exact Mass603.27
IUPAC Name(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxypentanoic acid
SMILESCCC(C)COC(=O)Oc1ccc(C(C(C)COC(=O)Oc2ccccc2)[C@H](N)C(=O)O)cc1OC(=O)OCC(C)CC
InChIInChI=1S/C31H41NO11/c1-6-19(3)16-38-30(36)42-24-14-13-22(15-25(24)43-31(37)39-17-20(4)7-2)26(27(32)28(33)34)21(5)18-40-29(35)41-23-11-9-8-10-12-23/h8-15,19-21,26-27H,6-7,16-18,32H2,1-5H3,(H,33,34)/t19?,20?,21?,26?,27-/m0/s1
InChIKeyVPKYIFULTAGMDZ-UTRYOTDBSA-N
XLogP6.16
TPSA169.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500603.67
LogP ≤ 56.16
H-Bond Donors ≤ 52
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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Launch Full Analysis

Related Compounds

(2S)-5-acetyloxy-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methylpentanoic acid
CID 66944960
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66944512
(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66944811
(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66947265
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66943093
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-4-methylpentanoic acid
CID 66944834
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66944627
(2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid
CID 66947029
(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(3-methylpentanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid
CID 66942648
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66943525
(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid
CID 66943892

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxypentanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxypentanoic acid (CID 66948332) is (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxypentanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxypentanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxypentanoic acid is CCC(C)COC(=O)Oc1ccc(C(C(C)COC(=O)Oc2ccccc2)[C@H](N)C(=O)O)cc1OC(=O)OCC(C)CC.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxypentanoic acid?
The InChIKey is VPKYIFULTAGMDZ-UTRYOTDBSA-N. The full InChI is InChI=1S/C31H41NO11/c1-6-19(3)16-38-30(36)42-24-14-13-22(15-25(24)43-31(37)39-17-20(4)7-2)26(27(32)28(33)34)21(5)18-40-29(35)41-23-11-9-8-10-12-23/h8-15,19-21,26-27H,6-7,16-18,32H2,1-5H3,(H,33,34)/t19?,20?,21?,26?,27-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxypentanoic acid?
(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxypentanoic acid has a molecular weight of 603.67 g/mol, XLogP of 6.16, 15 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(2-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxypentanoic acid is sourced from PubChem (CID 66948332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).