(2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylbutanoic acid

C19H28N2O4 — CID 124682570

IUPAC(2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(CN2C[C@H](C)O[C@@H](C)C2)cc1)C(=O)O
InChIInChI=1S/C19H28N2O4/c1-12(2)17(19(23)24)20-18(22)16-7-5-15(6-8-16)11-21-9-13(3)25-14(4)10-21/h5-8,12-14,17H,9-11H2,1-4H3,(H,20,22)(H,23,24)/t13-,14-,17-/m0/s1
InChIKeyVPGOHQGWOZYVPT-ZQIUZPCESA-N
MW348.44 g/mol
LogP2.13
Rot. Bonds6

About (2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylbutanoic acid

(2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylbutanoic acid (PubChem CID 124682570) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylbutanoic acid
PubChem CID124682570
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name(2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(CN2C[C@H](C)O[C@@H](C)C2)cc1)C(=O)O
InChIInChI=1S/C19H28N2O4/c1-12(2)17(19(23)24)20-18(22)16-7-5-15(6-8-16)11-21-9-13(3)25-14(4)10-21/h5-8,12-14,17H,9-11H2,1-4H3,(H,20,22)(H,23,24)/t13-,14-,17-/m0/s1
InChIKeyVPGOHQGWOZYVPT-ZQIUZPCESA-N
XLogP2.13
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-2-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylpentanoic acid
CID 124684005
(2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-2-phenylacetic acid
CID 124690072
N-(dicyclopropylmethyl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide
CID 47027087
(2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 124627933
(2S)-3-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid
CID 119359444
N-[1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 55637226
(2R)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-3-methylbutanoic acid
CID 119368860
N-(1-amino-4-methylpentan-2-yl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide
CID 119586982
N-(2-amino-2-phenylethyl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide;dihydrochloride
CID 119528441
methyl 3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]amino]-3-phenylpropanoate
CID 46483772
4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[1-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 55622665
(2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-methylamino]propanoic acid
CID 125151546

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylbutanoic acid (CID 124682570) is (2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1ccc(CN2C[C@H](C)O[C@@H](C)C2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is VPGOHQGWOZYVPT-ZQIUZPCESA-N. The full InChI is InChI=1S/C19H28N2O4/c1-12(2)17(19(23)24)20-18(22)16-7-5-15(6-8-16)11-21-9-13(3)25-14(4)10-21/h5-8,12-14,17H,9-11H2,1-4H3,(H,20,22)(H,23,24)/t13-,14-,17-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 348.44 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 124682570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).