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

C27H41NO8 — CID 66945523

IUPAC(2S)-5-acetyloxy-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methylhexanoic acid
SMILESCCC(C)CC(=O)Oc1ccc(C(C(C)C(C)OC(C)=O)[C@H](N)C(=O)O)cc1OC(=O)CC(C)CC
InChIInChI=1S/C27H41NO8/c1-8-15(3)12-23(30)35-21-11-10-20(14-22(21)36-24(31)13-16(4)9-2)25(26(28)27(32)33)17(5)18(6)34-19(7)29/h10-11,14-18,25-26H,8-9,12-13,28H2,1-7H3,(H,32,33)/t15?,16?,17?,18?,25?,26-/m0/s1
InChIKeyXFEDNDYRRSXNIU-FIKACCLLSA-N
MW507.62 g/mol
LogP4.45
Rot. Bonds14

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

(2S)-5-acetyloxy-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methylhexanoic acid (PubChem CID 66945523) has the molecular formula C27H41NO8 and a molecular weight of 507.62 g/mol. Its IUPAC name is (2S)-5-acetyloxy-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methylhexanoic acid.

Molecular Properties

Compound Name(2S)-5-acetyloxy-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methylhexanoic acid
PubChem CID66945523
Molecular FormulaC27H41NO8
Molecular Weight507.62 g/mol
Exact Mass507.28
IUPAC Name(2S)-5-acetyloxy-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methylhexanoic acid
SMILESCCC(C)CC(=O)Oc1ccc(C(C(C)C(C)OC(C)=O)[C@H](N)C(=O)O)cc1OC(=O)CC(C)CC
InChIInChI=1S/C27H41NO8/c1-8-15(3)12-23(30)35-21-11-10-20(14-22(21)36-24(31)13-16(4)9-2)25(26(28)27(32)33)17(5)18(6)34-19(7)29/h10-11,14-18,25-26H,8-9,12-13,28H2,1-7H3,(H,32,33)/t15?,16?,17?,18?,25?,26-/m0/s1
InChIKeyXFEDNDYRRSXNIU-FIKACCLLSA-N
XLogP4.45
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 54.45
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-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid
CID 66951816
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid
CID 66950293
(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(3-methylpentanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid
CID 66942648
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)hexanoic acid
CID 66948897
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(3-methylbutanoyloxy)hexanoic acid
CID 66949481
(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-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid
CID 66952000
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylhexanoic acid
CID 66950146
(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid
CID 66946343
(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid
CID 66946678
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-hexanoyloxy-4-methylhexanoic acid
CID 66949364

Frequently Asked Questions

What is the IUPAC name of (2S)-5-acetyloxy-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methylhexanoic acid?
The IUPAC name of (2S)-5-acetyloxy-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methylhexanoic acid (CID 66945523) is (2S)-5-acetyloxy-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methylhexanoic acid.
What is the SMILES notation for (2S)-5-acetyloxy-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methylhexanoic acid?
The canonical SMILES for (2S)-5-acetyloxy-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methylhexanoic acid is CCC(C)CC(=O)Oc1ccc(C(C(C)C(C)OC(C)=O)[C@H](N)C(=O)O)cc1OC(=O)CC(C)CC.
What is the InChIKey of (2S)-5-acetyloxy-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methylhexanoic acid?
The InChIKey is XFEDNDYRRSXNIU-FIKACCLLSA-N. The full InChI is InChI=1S/C27H41NO8/c1-8-15(3)12-23(30)35-21-11-10-20(14-22(21)36-24(31)13-16(4)9-2)25(26(28)27(32)33)17(5)18(6)34-19(7)29/h10-11,14-18,25-26H,8-9,12-13,28H2,1-7H3,(H,32,33)/t15?,16?,17?,18?,25?,26-/m0/s1.
What are the key properties of (2S)-5-acetyloxy-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methylhexanoic acid?
(2S)-5-acetyloxy-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methylhexanoic acid has a molecular weight of 507.62 g/mol, XLogP of 4.45, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-acetyloxy-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methylhexanoic acid is sourced from PubChem (CID 66945523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).