(4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoic acid

C25H37NO8 — CID 66944272

IUPAC(4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoic acid
SMILESCCCCC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1)C(=O)O
InChIInChI=1S/C25H37NO8/c1-7-8-9-21(27)32-17(6)13-25(26,24(30)31)14-18-10-11-19(33-22(28)15(2)3)20(12-18)34-23(29)16(4)5/h10-12,15-17H,7-9,13-14,26H2,1-6H3,(H,30,31)/t17-,25?/m0/s1
InChIKeyWRFZAJICSBJQQZ-LFUZPPSTSA-N
MW479.57 g/mol
LogP3.65
Rot. Bonds13

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

(4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoic acid (PubChem CID 66944272) has the molecular formula C25H37NO8 and a molecular weight of 479.57 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoic acid
PubChem CID66944272
Molecular FormulaC25H37NO8
Molecular Weight479.57 g/mol
Exact Mass479.25
IUPAC Name(4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoic acid
SMILESCCCCC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1)C(=O)O
InChIInChI=1S/C25H37NO8/c1-7-8-9-21(27)32-17(6)13-25(26,24(30)31)14-18-10-11-19(33-22(28)15(2)3)20(12-18)34-23(29)16(4)5/h10-12,15-17H,7-9,13-14,26H2,1-6H3,(H,30,31)/t17-,25?/m0/s1
InChIKeyWRFZAJICSBJQQZ-LFUZPPSTSA-N
XLogP3.65
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.65
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(2-methylpropanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66949404
(4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
CID 66947929
(4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxypentanoic acid
CID 66949801
(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-butanoyloxypentanoic acid
CID 66949904
(4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-propanoyloxypentanoic acid
CID 66943801
methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate
CID 91252000
(2S,4S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutanoyloxy)pentanoic acid
CID 68795083
(4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoic acid
CID 66947238
methyl (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate
CID 91546079
(4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66949307
(4S)-2-amino-4-butoxycarbonyloxy-2-[(3,4-diacetyloxyphenyl)methyl]pentanoic acid
CID 66948989

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoic acid?
The IUPAC name of (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoic acid (CID 66944272) is (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoic acid.
What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoic acid?
The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoic acid is CCCCC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1)C(=O)O.
What is the InChIKey of (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoic acid?
The InChIKey is WRFZAJICSBJQQZ-LFUZPPSTSA-N. The full InChI is InChI=1S/C25H37NO8/c1-7-8-9-21(27)32-17(6)13-25(26,24(30)31)14-18-10-11-19(33-22(28)15(2)3)20(12-18)34-23(29)16(4)5/h10-12,15-17H,7-9,13-14,26H2,1-6H3,(H,30,31)/t17-,25?/m0/s1.
What are the key properties of (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoic acid?
(4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoic acid has a molecular weight of 479.57 g/mol, XLogP of 3.65, 13 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(2-methylpropanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoic acid is sourced from PubChem (CID 66944272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).