(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid

C28H43NO8 — CID 66949904

IUPAC(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
SMILESCCCC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)CC(C)CC)c(OC(=O)CC(C)CC)c1)C(=O)O
InChIInChI=1S/C28H43NO8/c1-7-10-24(30)35-20(6)16-28(29,27(33)34)17-21-11-12-22(36-25(31)13-18(4)8-2)23(15-21)37-26(32)14-19(5)9-3/h11-12,15,18-20H,7-10,13-14,16-17,29H2,1-6H3,(H,33,34)/t18?,19?,20-,28?/m0/s1
InChIKeyKNQLLKXYOMASQU-XSQDQIPNSA-N
MW521.65 g/mol
LogP4.82
Rot. Bonds16

About (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid

(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid (PubChem CID 66949904) has the molecular formula C28H43NO8 and a molecular weight of 521.65 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
PubChem CID66949904
Molecular FormulaC28H43NO8
Molecular Weight521.65 g/mol
Exact Mass521.30
IUPAC Name(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
SMILESCCCC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)CC(C)CC)c(OC(=O)CC(C)CC)c1)C(=O)O
InChIInChI=1S/C28H43NO8/c1-7-10-24(30)35-20(6)16-28(29,27(33)34)17-21-11-12-22(36-25(31)13-18(4)8-2)23(15-21)37-26(32)14-19(5)9-3/h11-12,15,18-20H,7-10,13-14,16-17,29H2,1-6H3,(H,33,34)/t18?,19?,20-,28?/m0/s1
InChIKeyKNQLLKXYOMASQU-XSQDQIPNSA-N
XLogP4.82
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.65
LogP ≤ 54.82
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

(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid
CID 66947448
(4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoic acid
CID 66947401
(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
CID 66949881
(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butoxycarbonyloxypentanoic acid
CID 66949370
methyl (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate
CID 91546079
(4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
CID 66947929
(4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoic acid
CID 66944272
methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate
CID 66949882
methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate
CID 66951984
(4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66944176
methyl (4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate
CID 91392086
(4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoic acid
CID 66947238

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid?
The IUPAC name of (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid (CID 66949904) is (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid.
What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid?
The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid is CCCC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)CC(C)CC)c(OC(=O)CC(C)CC)c1)C(=O)O.
What is the InChIKey of (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid?
The InChIKey is KNQLLKXYOMASQU-XSQDQIPNSA-N. The full InChI is InChI=1S/C28H43NO8/c1-7-10-24(30)35-20(6)16-28(29,27(33)34)17-21-11-12-22(36-25(31)13-18(4)8-2)23(15-21)37-26(32)14-19(5)9-3/h11-12,15,18-20H,7-10,13-14,16-17,29H2,1-6H3,(H,33,34)/t18?,19?,20-,28?/m0/s1.
What are the key properties of (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid?
(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid has a molecular weight of 521.65 g/mol, XLogP of 4.82, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid is sourced from PubChem (CID 66949904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).