(3R)-3-[[[3-[(1S)-1-(dimethylamino)ethyl]phenoxy]carbonylamino]methyl]-5-methylhexanoic acid

C19H30N2O4 — CID 25175364

IUPAC(3R)-3-[[[3-[(1S)-1-(dimethylamino)ethyl]phenoxy]carbonylamino]methyl]-5-methylhexanoic acid
SMILESCC(C)C[C@@H](CNC(=O)Oc1cccc([C@H](C)N(C)C)c1)CC(=O)O
InChIInChI=1S/C19H30N2O4/c1-13(2)9-15(10-18(22)23)12-20-19(24)25-17-8-6-7-16(11-17)14(3)21(4)5/h6-8,11,13-15H,9-10,12H2,1-5H3,(H,20,24)(H,22,23)/t14-,15+/m0/s1
InChIKeyBFMDVABOMZVHKE-LSDHHAIUSA-N
MW350.46 g/mol
LogP3.53
Rot. Bonds9

About (3R)-3-[[[3-[(1S)-1-(dimethylamino)ethyl]phenoxy]carbonylamino]methyl]-5-methylhexanoic acid

(3R)-3-[[[3-[(1S)-1-(dimethylamino)ethyl]phenoxy]carbonylamino]methyl]-5-methylhexanoic acid (PubChem CID 25175364) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is (3R)-3-[[[3-[(1S)-1-(dimethylamino)ethyl]phenoxy]carbonylamino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3R)-3-[[[3-[(1S)-1-(dimethylamino)ethyl]phenoxy]carbonylamino]methyl]-5-methylhexanoic acid
PubChem CID25175364
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Name(3R)-3-[[[3-[(1S)-1-(dimethylamino)ethyl]phenoxy]carbonylamino]methyl]-5-methylhexanoic acid
SMILESCC(C)C[C@@H](CNC(=O)Oc1cccc([C@H](C)N(C)C)c1)CC(=O)O
InChIInChI=1S/C19H30N2O4/c1-13(2)9-15(10-18(22)23)12-20-19(24)25-17-8-6-7-16(11-17)14(3)21(4)5/h6-8,11,13-15H,9-10,12H2,1-5H3,(H,20,24)(H,22,23)/t14-,15+/m0/s1
InChIKeyBFMDVABOMZVHKE-LSDHHAIUSA-N
XLogP3.53
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[[[3-[(1S)-1-(dimethylamino)ethyl]phenoxy]carbonylamino]methyl]-5-methylhexanoic acid with MolForge

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Related Compounds

methyl 3-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]-5-methylhexanoate
CID 89253311
[3-[1-(dimethylamino)ethyl]phenyl] N-prop-2-enylcarbamate
CID 23037475
[3-[(1S)-1-[bis(trideuteriomethyl)amino]ethyl]phenyl] N-ethylcarbamate
CID 169440124
[3-[(1R)-1-(dimethylamino)ethyl]phenyl] acetate
CID 59825274
[3-[1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate;hydron
CID 23160019
[3-[1-(dimethylamino)ethyl]phenyl] N,N-diethylcarbamate;hydrochloride
CID 117069146
5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoic acid
CID 65495181
(3S)-3-[[(2,6-dihydroxybenzoyl)amino]methyl]-5-methylhexanoic acid
CID 107688084
methyl 3-[[[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy]carbonylamino]methyl]-5-methylhexanoate
CID 89249038
[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N,N-bis(trideuteriomethyl)carbamate
CID 169437716
2,3-dihydroxybutanedioic acid;[3-[1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate
CID 14254240
3-[[(3-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65494736

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[[3-[(1S)-1-(dimethylamino)ethyl]phenoxy]carbonylamino]methyl]-5-methylhexanoic acid?
The IUPAC name of (3R)-3-[[[3-[(1S)-1-(dimethylamino)ethyl]phenoxy]carbonylamino]methyl]-5-methylhexanoic acid (CID 25175364) is (3R)-3-[[[3-[(1S)-1-(dimethylamino)ethyl]phenoxy]carbonylamino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for (3R)-3-[[[3-[(1S)-1-(dimethylamino)ethyl]phenoxy]carbonylamino]methyl]-5-methylhexanoic acid?
The canonical SMILES for (3R)-3-[[[3-[(1S)-1-(dimethylamino)ethyl]phenoxy]carbonylamino]methyl]-5-methylhexanoic acid is CC(C)C[C@@H](CNC(=O)Oc1cccc([C@H](C)N(C)C)c1)CC(=O)O.
What is the InChIKey of (3R)-3-[[[3-[(1S)-1-(dimethylamino)ethyl]phenoxy]carbonylamino]methyl]-5-methylhexanoic acid?
The InChIKey is BFMDVABOMZVHKE-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-13(2)9-15(10-18(22)23)12-20-19(24)25-17-8-6-7-16(11-17)14(3)21(4)5/h6-8,11,13-15H,9-10,12H2,1-5H3,(H,20,24)(H,22,23)/t14-,15+/m0/s1.
What are the key properties of (3R)-3-[[[3-[(1S)-1-(dimethylamino)ethyl]phenoxy]carbonylamino]methyl]-5-methylhexanoic acid?
(3R)-3-[[[3-[(1S)-1-(dimethylamino)ethyl]phenoxy]carbonylamino]methyl]-5-methylhexanoic acid has a molecular weight of 350.46 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[[3-[(1S)-1-(dimethylamino)ethyl]phenoxy]carbonylamino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 25175364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).