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

C31H49NO8 — CID 66951767

IUPAC(2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid
SMILESCCCC(C)C(=O)Oc1ccc(C(C(C)C(C)OC(=O)CC(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)C(C)CCC
InChIInChI=1S/C31H49NO8/c1-10-12-18(3)29(36)39-23-15-14-22(16-24(23)40-30(37)19(4)13-11-2)26(27(32)28(34)35)20(5)21(6)38-25(33)17-31(7,8)9/h14-16,18-21,26-27H,10-13,17,32H2,1-9H3,(H,34,35)/t18?,19?,20?,21?,26?,27-/m0/s1
InChIKeyJEGXUBIDUCZAEJ-KQGRKSQOSA-N
MW563.73 g/mol
LogP5.87
Rot. Bonds15

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

(2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid (PubChem CID 66951767) has the molecular formula C31H49NO8 and a molecular weight of 563.73 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid
PubChem CID66951767
Molecular FormulaC31H49NO8
Molecular Weight563.73 g/mol
Exact Mass563.35
IUPAC Name(2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid
SMILESCCCC(C)C(=O)Oc1ccc(C(C(C)C(C)OC(=O)CC(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)C(C)CCC
InChIInChI=1S/C31H49NO8/c1-10-12-18(3)29(36)39-23-15-14-22(16-24(23)40-30(37)19(4)13-11-2)26(27(32)28(34)35)20(5)21(6)38-25(33)17-31(7,8)9/h14-16,18-21,26-27H,10-13,17,32H2,1-9H3,(H,34,35)/t18?,19?,20?,21?,26?,27-/m0/s1
InChIKeyJEGXUBIDUCZAEJ-KQGRKSQOSA-N
XLogP5.87
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.73
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid
CID 66948977
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid
CID 66951048
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)hexanoic acid
CID 66948897
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methylhexanoic acid
CID 66950879
(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-methylpentanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid
CID 66950966
(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid
CID 66950886
(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)hexanoic acid
CID 66951602
(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(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid
CID 66950616
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)hexanoic acid
CID 66951996
(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-5-butanoyloxy-4-methylhexanoic acid
CID 66949368

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid (CID 66951767) is (2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid is CCCC(C)C(=O)Oc1ccc(C(C(C)C(C)OC(=O)CC(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)C(C)CCC.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid?
The InChIKey is JEGXUBIDUCZAEJ-KQGRKSQOSA-N. The full InChI is InChI=1S/C31H49NO8/c1-10-12-18(3)29(36)39-23-15-14-22(16-24(23)40-30(37)19(4)13-11-2)26(27(32)28(34)35)20(5)21(6)38-25(33)17-31(7,8)9/h14-16,18-21,26-27H,10-13,17,32H2,1-9H3,(H,34,35)/t18?,19?,20?,21?,26?,27-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid?
(2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid has a molecular weight of 563.73 g/mol, XLogP of 5.87, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid is sourced from PubChem (CID 66951767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).