(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid

C25H37NO8 — CID 66945450

IUPAC(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid
SMILESCCCCC(=O)OCC(C)C(c1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1)[C@H](N)C(=O)O
InChIInChI=1S/C25H37NO8/c1-7-8-9-20(27)32-13-16(6)21(22(26)23(28)29)17-10-11-18(33-24(30)14(2)3)19(12-17)34-25(31)15(4)5/h10-12,14-16,21-22H,7-9,13,26H2,1-6H3,(H,28,29)/t16?,21?,22-/m0/s1
InChIKeyQXQYZSKWFBHCQD-PZPSAWLHSA-N
MW479.57 g/mol
LogP3.67
Rot. Bonds13

About (2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid

(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid (PubChem CID 66945450) has the molecular formula C25H37NO8 and a molecular weight of 479.57 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid
PubChem CID66945450
Molecular FormulaC25H37NO8
Molecular Weight479.57 g/mol
Exact Mass479.25
IUPAC Name(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid
SMILESCCCCC(=O)OCC(C)C(c1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1)[C@H](N)C(=O)O
InChIInChI=1S/C25H37NO8/c1-7-8-9-20(27)32-13-16(6)21(22(26)23(28)29)17-10-11-18(33-24(30)14(2)3)19(12-17)34-25(31)15(4)5/h10-12,14-16,21-22H,7-9,13,26H2,1-6H3,(H,28,29)/t16?,21?,22-/m0/s1
InChIKeyQXQYZSKWFBHCQD-PZPSAWLHSA-N
XLogP3.67
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 ≤ 53.67
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(2-methylpropanoyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
CID 66944162
(2S)-2-amino-5-butanoyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylpentanoic acid
CID 66943039
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid
CID 66946957
(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)pentanoic acid
CID 66943775
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
CID 66942475
(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
CID 66944799
(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-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylpentanoic acid
CID 66947468
(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid
CID 66943119
(2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid
CID 66947029
(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid
CID 66946343
(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid
CID 66945679

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid (CID 66945450) is (2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid is CCCCC(=O)OCC(C)C(c1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid?
The InChIKey is QXQYZSKWFBHCQD-PZPSAWLHSA-N. The full InChI is InChI=1S/C25H37NO8/c1-7-8-9-20(27)32-13-16(6)21(22(26)23(28)29)17-10-11-18(33-24(30)14(2)3)19(12-17)34-25(31)15(4)5/h10-12,14-16,21-22H,7-9,13,26H2,1-6H3,(H,28,29)/t16?,21?,22-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid?
(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid has a molecular weight of 479.57 g/mol, XLogP of 3.67, 13 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-methylpropanoyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid is sourced from PubChem (CID 66945450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).