(2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide

C26H46N2O2 — CID 7297103

IUPAC(2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide
SMILESCC[C@@H](C)[C@H](N)C(=O)NCCCCOc1ccc(C(C)(C)CC)cc1C(C)(C)CC
InChIInChI=1S/C26H46N2O2/c1-9-19(4)23(27)24(29)28-16-12-13-17-30-22-15-14-20(25(5,6)10-2)18-21(22)26(7,8)11-3/h14-15,18-19,23H,9-13,16-17,27H2,1-8H3,(H,28,29)/t19-,23+/m1/s1
InChIKeyYNZQPRBEONWHMZ-XXBNENTESA-N
MW418.67 g/mol
LogP5.71
Rot. Bonds13

About (2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide

(2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide (PubChem CID 7297103) has the molecular formula C26H46N2O2 and a molecular weight of 418.67 g/mol. Its IUPAC name is (2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide
PubChem CID7297103
Molecular FormulaC26H46N2O2
Molecular Weight418.67 g/mol
Exact Mass418.36
IUPAC Name(2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide
SMILESCC[C@@H](C)[C@H](N)C(=O)NCCCCOc1ccc(C(C)(C)CC)cc1C(C)(C)CC
InChIInChI=1S/C26H46N2O2/c1-9-19(4)23(27)24(29)28-16-12-13-17-30-22-15-14-20(25(5,6)10-2)18-21(22)26(7,8)11-3/h14-15,18-19,23H,9-13,16-17,27H2,1-8H3,(H,28,29)/t19-,23+/m1/s1
InChIKeyYNZQPRBEONWHMZ-XXBNENTESA-N
XLogP5.71
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.67
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide with MolForge

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Related Compounds

2-(6-aminohexanoylamino)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide
CID 4988342
1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide
CID 22952679
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid
CID 170848277
2-(1-aminobutyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide
CID 3856238
1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene
CID 145479204
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-1-ol
CID 18957392
1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-(2,5-dihydroxyphenyl)urea
CID 20615731
N-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoylamino]anilino]formamide
CID 15712326
2-(1-amino-3-methylsulfanylpropyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide
CID 3856239
1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane
CID 145478769
1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,4-dimethylphenyl)thiourea
CID 19650324
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]naphthalene-2-carboxamide
CID 14028667

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide?
The IUPAC name of (2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide (CID 7297103) is (2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide.
What is the SMILES notation for (2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide?
The canonical SMILES for (2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide is CC[C@@H](C)[C@H](N)C(=O)NCCCCOc1ccc(C(C)(C)CC)cc1C(C)(C)CC.
What is the InChIKey of (2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide?
The InChIKey is YNZQPRBEONWHMZ-XXBNENTESA-N. The full InChI is InChI=1S/C26H46N2O2/c1-9-19(4)23(27)24(29)28-16-12-13-17-30-22-15-14-20(25(5,6)10-2)18-21(22)26(7,8)11-3/h14-15,18-19,23H,9-13,16-17,27H2,1-8H3,(H,28,29)/t19-,23+/m1/s1.
What are the key properties of (2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide?
(2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide has a molecular weight of 418.67 g/mol, XLogP of 5.71, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide is sourced from PubChem (CID 7297103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).