(2S)-2-[[3-(3-ethyl-1-methyl-7-oxoazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoic acid

C21H30N2O5 — CID 58110417

IUPAC(2S)-2-[[3-(3-ethyl-1-methyl-7-oxoazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoic acid
SMILESCCC1(c2cccc(OC(=O)N[C@H](C(=O)O)C(C)C)c2)CCCC(=O)N(C)C1
InChIInChI=1S/C21H30N2O5/c1-5-21(11-7-10-17(24)23(4)13-21)15-8-6-9-16(12-15)28-20(27)22-18(14(2)3)19(25)26/h6,8-9,12,14,18H,5,7,10-11,13H2,1-4H3,(H,22,27)(H,25,26)/t18-,21?/m0/s1
InChIKeyMZYYBQDWFLHBKP-YMXDCFFPSA-N
MW390.48 g/mol
LogP3.17
Rot. Bonds6

About (2S)-2-[[3-(3-ethyl-1-methyl-7-oxoazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoic acid

(2S)-2-[[3-(3-ethyl-1-methyl-7-oxoazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoic acid (PubChem CID 58110417) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is (2S)-2-[[3-(3-ethyl-1-methyl-7-oxoazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(3-ethyl-1-methyl-7-oxoazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoic acid
PubChem CID58110417
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name(2S)-2-[[3-(3-ethyl-1-methyl-7-oxoazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoic acid
SMILESCCC1(c2cccc(OC(=O)N[C@H](C(=O)O)C(C)C)c2)CCCC(=O)N(C)C1
InChIInChI=1S/C21H30N2O5/c1-5-21(11-7-10-17(24)23(4)13-21)15-8-6-9-16(12-15)28-20(27)22-18(14(2)3)19(25)26/h6,8-9,12,14,18H,5,7,10-11,13H2,1-4H3,(H,22,27)(H,25,26)/t18-,21?/m0/s1
InChIKeyMZYYBQDWFLHBKP-YMXDCFFPSA-N
XLogP3.17
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(3-ethyl-1-methyl-7-oxoazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[3-(3-ethyl-1-methyl-7-oxoazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoic acid (CID 58110417) is (2S)-2-[[3-(3-ethyl-1-methyl-7-oxoazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-(3-ethyl-1-methyl-7-oxoazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-(3-ethyl-1-methyl-7-oxoazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoic acid is CCC1(c2cccc(OC(=O)N[C@H](C(=O)O)C(C)C)c2)CCCC(=O)N(C)C1.
What is the InChIKey of (2S)-2-[[3-(3-ethyl-1-methyl-7-oxoazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoic acid?
The InChIKey is MZYYBQDWFLHBKP-YMXDCFFPSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-5-21(11-7-10-17(24)23(4)13-21)15-8-6-9-16(12-15)28-20(27)22-18(14(2)3)19(25)26/h6,8-9,12,14,18H,5,7,10-11,13H2,1-4H3,(H,22,27)(H,25,26)/t18-,21?/m0/s1.
What are the key properties of (2S)-2-[[3-(3-ethyl-1-methyl-7-oxoazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoic acid?
(2S)-2-[[3-(3-ethyl-1-methyl-7-oxoazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoic acid has a molecular weight of 390.48 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(3-ethyl-1-methyl-7-oxoazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 58110417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).