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

C22H31NO10 — CID 66945381

IUPAC(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylbutanoyloxy)-4-methylpentanoic acid
SMILESCCC(C)(C)C(=O)OCC(C)C(c1ccc(OC(=O)OC)c(OC(=O)OC)c1)[C@H](N)C(=O)O
InChIInChI=1S/C22H31NO10/c1-7-22(3,4)19(26)31-11-12(2)16(17(23)18(24)25)13-8-9-14(32-20(27)29-5)15(10-13)33-21(28)30-6/h8-10,12,16-17H,7,11,23H2,1-6H3,(H,24,25)/t12?,16?,17-/m0/s1
InChIKeyUMCGCWJGMMDVAX-SEFLRBGSSA-N
MW469.49 g/mol
LogP3.09
Rot. Bonds10

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

(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylbutanoyloxy)-4-methylpentanoic acid (PubChem CID 66945381) has the molecular formula C22H31NO10 and a molecular weight of 469.49 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylbutanoyloxy)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylbutanoyloxy)-4-methylpentanoic acid
PubChem CID66945381
Molecular FormulaC22H31NO10
Molecular Weight469.49 g/mol
Exact Mass469.19
IUPAC Name(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylbutanoyloxy)-4-methylpentanoic acid
SMILESCCC(C)(C)C(=O)OCC(C)C(c1ccc(OC(=O)OC)c(OC(=O)OC)c1)[C@H](N)C(=O)O
InChIInChI=1S/C22H31NO10/c1-7-22(3,4)19(26)31-11-12(2)16(17(23)18(24)25)13-8-9-14(32-20(27)29-5)15(10-13)33-21(28)30-6/h8-10,12,16-17H,7,11,23H2,1-6H3,(H,24,25)/t12?,16?,17-/m0/s1
InChIKeyUMCGCWJGMMDVAX-SEFLRBGSSA-N
XLogP3.09
TPSA160.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66946638
(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid
CID 66946447
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid
CID 66945649
(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid
CID 66943957
(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid
CID 66943129
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid
CID 66944723
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylpentanoic acid
CID 66947468
(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(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid
CID 66945549
(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxypentanoic acid
CID 66944887
(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid
CID 66943892
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxy-4-methylpentanoic acid
CID 66947711

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylbutanoyloxy)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylbutanoyloxy)-4-methylpentanoic acid (CID 66945381) is (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylbutanoyloxy)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylbutanoyloxy)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylbutanoyloxy)-4-methylpentanoic acid is CCC(C)(C)C(=O)OCC(C)C(c1ccc(OC(=O)OC)c(OC(=O)OC)c1)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylbutanoyloxy)-4-methylpentanoic acid?
The InChIKey is UMCGCWJGMMDVAX-SEFLRBGSSA-N. The full InChI is InChI=1S/C22H31NO10/c1-7-22(3,4)19(26)31-11-12(2)16(17(23)18(24)25)13-8-9-14(32-20(27)29-5)15(10-13)33-21(28)30-6/h8-10,12,16-17H,7,11,23H2,1-6H3,(H,24,25)/t12?,16?,17-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylbutanoyloxy)-4-methylpentanoic acid?
(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylbutanoyloxy)-4-methylpentanoic acid has a molecular weight of 469.49 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylbutanoyloxy)-4-methylpentanoic acid is sourced from PubChem (CID 66945381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).