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

C31H49NO9 — CID 66948355

IUPAC(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid
SMILESCCC(C)COC(=O)OC(C)C(C)C(c1ccc(OC(=O)C(C)(C)CC)c(OC(=O)C(C)(C)CC)c1)[C@H](N)C(=O)O
InChIInChI=1S/C31H49NO9/c1-11-18(4)17-38-29(37)39-20(6)19(5)24(25(32)26(33)34)21-14-15-22(40-27(35)30(7,8)12-2)23(16-21)41-28(36)31(9,10)13-3/h14-16,18-20,24-25H,11-13,17,32H2,1-10H3,(H,33,34)/t18?,19?,20?,24?,25-/m0/s1
InChIKeyRHECEVOIKJQFFJ-BCVZMELASA-N
MW579.73 g/mol
LogP6.09
Rot. Bonds15

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

(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid (PubChem CID 66948355) has the molecular formula C31H49NO9 and a molecular weight of 579.73 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid
PubChem CID66948355
Molecular FormulaC31H49NO9
Molecular Weight579.73 g/mol
Exact Mass579.34
IUPAC Name(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid
SMILESCCC(C)COC(=O)OC(C)C(C)C(c1ccc(OC(=O)C(C)(C)CC)c(OC(=O)C(C)(C)CC)c1)[C@H](N)C(=O)O
InChIInChI=1S/C31H49NO9/c1-11-18(4)17-38-29(37)39-20(6)19(5)24(25(32)26(33)34)21-14-15-22(40-27(35)30(7,8)12-2)23(16-21)41-28(36)31(9,10)13-3/h14-16,18-20,24-25H,11-13,17,32H2,1-10H3,(H,33,34)/t18?,19?,20?,24?,25-/m0/s1
InChIKeyRHECEVOIKJQFFJ-BCVZMELASA-N
XLogP6.09
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.73
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(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(2,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid
CID 66952389
(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid
CID 66946678
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid
CID 66949687
(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(2-methylbutan-2-yloxycarbonyloxy)phenyl]-5-ethoxycarbonyloxy-4-methylhexanoic acid
CID 66950272
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid
CID 66951816
(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-dimethylbutanoyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid
CID 66943957
(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
(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid
CID 66945354
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid
CID 66945649

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid (CID 66948355) is (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid is CCC(C)COC(=O)OC(C)C(C)C(c1ccc(OC(=O)C(C)(C)CC)c(OC(=O)C(C)(C)CC)c1)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid?
The InChIKey is RHECEVOIKJQFFJ-BCVZMELASA-N. The full InChI is InChI=1S/C31H49NO9/c1-11-18(4)17-38-29(37)39-20(6)19(5)24(25(32)26(33)34)21-14-15-22(40-27(35)30(7,8)12-2)23(16-21)41-28(36)31(9,10)13-3/h14-16,18-20,24-25H,11-13,17,32H2,1-10H3,(H,33,34)/t18?,19?,20?,24?,25-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid?
(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid has a molecular weight of 579.73 g/mol, XLogP of 6.09, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid is sourced from PubChem (CID 66948355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).