(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid

C28H43NO11 — CID 66948084

IUPAC(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid
SMILESCC(OC(=O)OC(C)(C)C)C(C)C(c1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1)[C@H](N)C(=O)O
InChIInChI=1S/C28H43NO11/c1-15(16(2)35-23(32)38-26(3,4)5)20(21(29)22(30)31)17-12-13-18(36-24(33)39-27(6,7)8)19(14-17)37-25(34)40-28(9,10)11/h12-16,20-21H,29H2,1-11H3,(H,30,31)/t15?,16?,20?,21-/m0/s1
InChIKeyPEGUYGJECCDQHN-VGLRXWAMSA-N
MW569.65 g/mol
LogP5.79
Rot. Bonds8

About (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid

(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid (PubChem CID 66948084) has the molecular formula C28H43NO11 and a molecular weight of 569.65 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid
PubChem CID66948084
Molecular FormulaC28H43NO11
Molecular Weight569.65 g/mol
Exact Mass569.28
IUPAC Name(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid
SMILESCC(OC(=O)OC(C)(C)C)C(C)C(c1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1)[C@H](N)C(=O)O
InChIInChI=1S/C28H43NO11/c1-15(16(2)35-23(32)38-26(3,4)5)20(21(29)22(30)31)17-12-13-18(36-24(33)39-27(6,7)8)19(14-17)37-25(34)40-28(9,10)11/h12-16,20-21H,29H2,1-11H3,(H,30,31)/t15?,16?,20?,21-/m0/s1
InChIKeyPEGUYGJECCDQHN-VGLRXWAMSA-N
XLogP5.79
TPSA169.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 55.79
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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Related Compounds

(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-5-butanoyloxy-4-methylhexanoic acid
CID 66949368
(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-5-ethoxycarbonyloxy-4-methylhexanoic acid
CID 66950272
(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(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid
CID 66950509
(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxyhexanoic acid
CID 66950779
(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxyhexanoic acid
CID 66951398
(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid
CID 66946460
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid
CID 66946143
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid
CID 66952062
(2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid
CID 66946764
(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid
CID 66945311
(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-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid (CID 66948084) is (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid is CC(OC(=O)OC(C)(C)C)C(C)C(c1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid?
The InChIKey is PEGUYGJECCDQHN-VGLRXWAMSA-N. The full InChI is InChI=1S/C28H43NO11/c1-15(16(2)35-23(32)38-26(3,4)5)20(21(29)22(30)31)17-12-13-18(36-24(33)39-27(6,7)8)19(14-17)37-25(34)40-28(9,10)11/h12-16,20-21H,29H2,1-11H3,(H,30,31)/t15?,16?,20?,21-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid?
(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid has a molecular weight of 569.65 g/mol, XLogP of 5.79, 8 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-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid is sourced from PubChem (CID 66948084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).