(2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid

C29H45NO8 — CID 91573458

IUPAC(2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid
SMILESCCCCCC(=O)O[C@@H](C)[C@@H](C)[C@](N)(Cc1ccc(OC(=O)C(C)CC)c(OC(=O)C(C)CC)c1)C(=O)O
InChIInChI=1S/C29H45NO8/c1-8-11-12-13-25(31)36-21(7)20(6)29(30,28(34)35)17-22-14-15-23(37-26(32)18(4)9-2)24(16-22)38-27(33)19(5)10-3/h14-16,18-21H,8-13,17,30H2,1-7H3,(H,34,35)/t18?,19?,20-,21+,29-/m1/s1
InChIKeyFEAFVTJBHWDMOX-DAGFOSOPSA-N
MW535.68 g/mol
LogP5.06
Rot. Bonds16

About (2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid

(2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid (PubChem CID 91573458) has the molecular formula C29H45NO8 and a molecular weight of 535.68 g/mol. Its IUPAC name is (2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid
PubChem CID91573458
Molecular FormulaC29H45NO8
Molecular Weight535.68 g/mol
Exact Mass535.31
IUPAC Name(2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid
SMILESCCCCCC(=O)O[C@@H](C)[C@@H](C)[C@](N)(Cc1ccc(OC(=O)C(C)CC)c(OC(=O)C(C)CC)c1)C(=O)O
InChIInChI=1S/C29H45NO8/c1-8-11-12-13-25(31)36-21(7)20(6)29(30,28(34)35)17-22-14-15-23(37-26(32)18(4)9-2)24(16-22)38-27(33)19(5)10-3/h14-16,18-21H,8-13,17,30H2,1-7H3,(H,34,35)/t18?,19?,20-,21+,29-/m1/s1
InChIKeyFEAFVTJBHWDMOX-DAGFOSOPSA-N
XLogP5.06
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.68
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid
CID 91253491
(2R,3S,4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxy-3-methylpentanoic acid
CID 90904410
(2R,3S,4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-3-methyl-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 91274078
(4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoic acid
CID 66944272
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate
CID 91418691
(4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxypentanoic acid
CID 66949801
(2R,3S,4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-3-methyl-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 90951996
methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(2-methylbutanoyloxy)butanoate
CID 66945037
(2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxy-3-methylpentanoic acid
CID 91596018
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate
CID 66950973
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate
CID 91233805
methyl (2S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxybutanoate
CID 66947717

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid?
The IUPAC name of (2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid (CID 91573458) is (2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid.
What is the SMILES notation for (2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid?
The canonical SMILES for (2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid is CCCCCC(=O)O[C@@H](C)[C@@H](C)[C@](N)(Cc1ccc(OC(=O)C(C)CC)c(OC(=O)C(C)CC)c1)C(=O)O.
What is the InChIKey of (2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid?
The InChIKey is FEAFVTJBHWDMOX-DAGFOSOPSA-N. The full InChI is InChI=1S/C29H45NO8/c1-8-11-12-13-25(31)36-21(7)20(6)29(30,28(34)35)17-22-14-15-23(37-26(32)18(4)9-2)24(16-22)38-27(33)19(5)10-3/h14-16,18-21H,8-13,17,30H2,1-7H3,(H,34,35)/t18?,19?,20-,21+,29-/m1/s1.
What are the key properties of (2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid?
(2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid has a molecular weight of 535.68 g/mol, XLogP of 5.06, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid is sourced from PubChem (CID 91573458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).