(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid

C30H47NO10 — CID 66943257

IUPAC(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid
SMILESCCC(C)(C)OC(=O)Oc1ccc(C(C(C)COC(=O)CCC(C)C)[C@H](N)C(=O)O)cc1OC(=O)OC(C)(C)CC
InChIInChI=1S/C30H47NO10/c1-10-29(6,7)40-27(35)38-21-14-13-20(16-22(21)39-28(36)41-30(8,9)11-2)24(25(31)26(33)34)19(5)17-37-23(32)15-12-18(3)4/h13-14,16,18-19,24-25H,10-12,15,17,31H2,1-9H3,(H,33,34)/t19?,24?,25-/m0/s1
InChIKeyAFBFNYLOUWVIBW-GATLKJJBSA-N
MW581.70 g/mol
LogP6.21
Rot. Bonds15

About (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid

(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid (PubChem CID 66943257) has the molecular formula C30H47NO10 and a molecular weight of 581.70 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid
PubChem CID66943257
Molecular FormulaC30H47NO10
Molecular Weight581.70 g/mol
Exact Mass581.32
IUPAC Name(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid
SMILESCCC(C)(C)OC(=O)Oc1ccc(C(C(C)COC(=O)CCC(C)C)[C@H](N)C(=O)O)cc1OC(=O)OC(C)(C)CC
InChIInChI=1S/C30H47NO10/c1-10-29(6,7)40-27(35)38-21-14-13-20(16-22(21)39-28(36)41-30(8,9)11-2)24(25(31)26(33)34)19(5)17-37-23(32)15-12-18(3)4/h13-14,16,18-19,24-25H,10-12,15,17,31H2,1-9H3,(H,33,34)/t19?,24?,25-/m0/s1
InChIKeyAFBFNYLOUWVIBW-GATLKJJBSA-N
XLogP6.21
TPSA160.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 56.21
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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Related Compounds

(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66943376
(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-di(butanoyloxy)phenyl]-4-methyl-5-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66948262
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid
CID 66946759
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
CID 66942475
(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid
CID 66943119
(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(4-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66947152
(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid
CID 66945354
(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
CID 66944799
(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(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxyhexanoic acid
CID 66951398

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid (CID 66943257) is (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid is CCC(C)(C)OC(=O)Oc1ccc(C(C(C)COC(=O)CCC(C)C)[C@H](N)C(=O)O)cc1OC(=O)OC(C)(C)CC.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid?
The InChIKey is AFBFNYLOUWVIBW-GATLKJJBSA-N. The full InChI is InChI=1S/C30H47NO10/c1-10-29(6,7)40-27(35)38-21-14-13-20(16-22(21)39-28(36)41-30(8,9)11-2)24(25(31)26(33)34)19(5)17-37-23(32)15-12-18(3)4/h13-14,16,18-19,24-25H,10-12,15,17,31H2,1-9H3,(H,33,34)/t19?,24?,25-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid?
(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid has a molecular weight of 581.70 g/mol, XLogP of 6.21, 15 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(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid is sourced from PubChem (CID 66943257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).