methyl-[2-[methyl-[2-methyl-1-[[4-(3-methylhexan-3-ylamino)phenyl]methoxy]-1-oxobutan-2-yl]amino]ethyl]carbamic acid

C24H41N3O4 — CID 130458463

IUPACmethyl-[2-[methyl-[2-methyl-1-[[4-(3-methylhexan-3-ylamino)phenyl]methoxy]-1-oxobutan-2-yl]amino]ethyl]carbamic acid
SMILESCCCC(C)(CC)Nc1ccc(COC(=O)C(C)(CC)N(C)CCN(C)C(=O)O)cc1
InChIInChI=1S/C24H41N3O4/c1-8-15-23(4,9-2)25-20-13-11-19(12-14-20)18-31-21(28)24(5,10-3)27(7)17-16-26(6)22(29)30/h11-14,25H,8-10,15-18H2,1-7H3,(H,29,30)
InChIKeyTXTOARXWXIDTLG-UHFFFAOYSA-N
MW435.61 g/mol
LogP4.82
Rot. Bonds13

About methyl-[2-[methyl-[2-methyl-1-[[4-(3-methylhexan-3-ylamino)phenyl]methoxy]-1-oxobutan-2-yl]amino]ethyl]carbamic acid

methyl-[2-[methyl-[2-methyl-1-[[4-(3-methylhexan-3-ylamino)phenyl]methoxy]-1-oxobutan-2-yl]amino]ethyl]carbamic acid (PubChem CID 130458463) has the molecular formula C24H41N3O4 and a molecular weight of 435.61 g/mol. Its IUPAC name is methyl-[2-[methyl-[2-methyl-1-[[4-(3-methylhexan-3-ylamino)phenyl]methoxy]-1-oxobutan-2-yl]amino]ethyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[2-[methyl-[2-methyl-1-[[4-(3-methylhexan-3-ylamino)phenyl]methoxy]-1-oxobutan-2-yl]amino]ethyl]carbamic acid
PubChem CID130458463
Molecular FormulaC24H41N3O4
Molecular Weight435.61 g/mol
Exact Mass435.31
IUPAC Namemethyl-[2-[methyl-[2-methyl-1-[[4-(3-methylhexan-3-ylamino)phenyl]methoxy]-1-oxobutan-2-yl]amino]ethyl]carbamic acid
SMILESCCCC(C)(CC)Nc1ccc(COC(=O)C(C)(CC)N(C)CCN(C)C(=O)O)cc1
InChIInChI=1S/C24H41N3O4/c1-8-15-23(4,9-2)25-20-13-11-19(12-14-20)18-31-21(28)24(5,10-3)27(7)17-16-26(6)22(29)30/h11-14,25H,8-10,15-18H2,1-7H3,(H,29,30)
InChIKeyTXTOARXWXIDTLG-UHFFFAOYSA-N
XLogP4.82
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl-[2-[methyl-[2-methyl-1-[[4-(3-methylhexan-3-ylamino)phenyl]methoxy]-1-oxobutan-2-yl]amino]ethyl]carbamic acid?
The IUPAC name of methyl-[2-[methyl-[2-methyl-1-[[4-(3-methylhexan-3-ylamino)phenyl]methoxy]-1-oxobutan-2-yl]amino]ethyl]carbamic acid (CID 130458463) is methyl-[2-[methyl-[2-methyl-1-[[4-(3-methylhexan-3-ylamino)phenyl]methoxy]-1-oxobutan-2-yl]amino]ethyl]carbamic acid.
What is the SMILES notation for methyl-[2-[methyl-[2-methyl-1-[[4-(3-methylhexan-3-ylamino)phenyl]methoxy]-1-oxobutan-2-yl]amino]ethyl]carbamic acid?
The canonical SMILES for methyl-[2-[methyl-[2-methyl-1-[[4-(3-methylhexan-3-ylamino)phenyl]methoxy]-1-oxobutan-2-yl]amino]ethyl]carbamic acid is CCCC(C)(CC)Nc1ccc(COC(=O)C(C)(CC)N(C)CCN(C)C(=O)O)cc1.
What is the InChIKey of methyl-[2-[methyl-[2-methyl-1-[[4-(3-methylhexan-3-ylamino)phenyl]methoxy]-1-oxobutan-2-yl]amino]ethyl]carbamic acid?
The InChIKey is TXTOARXWXIDTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N3O4/c1-8-15-23(4,9-2)25-20-13-11-19(12-14-20)18-31-21(28)24(5,10-3)27(7)17-16-26(6)22(29)30/h11-14,25H,8-10,15-18H2,1-7H3,(H,29,30).
What are the key properties of methyl-[2-[methyl-[2-methyl-1-[[4-(3-methylhexan-3-ylamino)phenyl]methoxy]-1-oxobutan-2-yl]amino]ethyl]carbamic acid?
methyl-[2-[methyl-[2-methyl-1-[[4-(3-methylhexan-3-ylamino)phenyl]methoxy]-1-oxobutan-2-yl]amino]ethyl]carbamic acid has a molecular weight of 435.61 g/mol, XLogP of 4.82, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-[methyl-[2-methyl-1-[[4-(3-methylhexan-3-ylamino)phenyl]methoxy]-1-oxobutan-2-yl]amino]ethyl]carbamic acid is sourced from PubChem (CID 130458463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).