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

C23H28N2O4 — CID 124627933

IUPAC(2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESC[C@H]1CN(Cc2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2)C[C@H](C)O1
InChIInChI=1S/C23H28N2O4/c1-16-13-25(14-17(2)29-16)15-19-8-10-20(11-9-19)22(26)24-21(23(27)28)12-18-6-4-3-5-7-18/h3-11,16-17,21H,12-15H2,1-2H3,(H,24,26)(H,27,28)/t16-,17-,21-/m0/s1
InChIKeySBLKRDVGJWVIPQ-FIKGOQFSSA-N
MW396.49 g/mol
LogP2.72
Rot. Bonds7

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

(2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 124627933) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid
PubChem CID124627933
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESC[C@H]1CN(Cc2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2)C[C@H](C)O1
InChIInChI=1S/C23H28N2O4/c1-16-13-25(14-17(2)29-16)15-19-8-10-20(11-9-19)22(26)24-21(23(27)28)12-18-6-4-3-5-7-18/h3-11,16-17,21H,12-15H2,1-2H3,(H,24,26)(H,27,28)/t16-,17-,21-/m0/s1
InChIKeySBLKRDVGJWVIPQ-FIKGOQFSSA-N
XLogP2.72
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-phenylpropanoic 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)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-2-phenylacetic acid
CID 124690072
(2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylbutanoic acid
CID 124682570
N-(dicyclopropylmethyl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide
CID 47027087
4-chloro-N-[(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 98773849
4-chloro-N-[(2R)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 51863777
methyl 3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]amino]-3-phenylpropanoate
CID 46483772
(2S,3S)-2-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylpentanoic acid
CID 124684005
N-(2-amino-2-phenylethyl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide;dihydrochloride
CID 119528441
(2S)-2-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 23764037
N-(1-amino-4-methylpentan-2-yl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide
CID 119586982
4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-(2-methoxy-2-phenylethyl)benzamide
CID 60543626
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4-(phenylcarbamoylamino)benzamide
CID 55637021

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid (CID 124627933) is (2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid is C[C@H]1CN(Cc2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2)C[C@H](C)O1.
What is the InChIKey of (2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is SBLKRDVGJWVIPQ-FIKGOQFSSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-16-13-25(14-17(2)29-16)15-19-8-10-20(11-9-19)22(26)24-21(23(27)28)12-18-6-4-3-5-7-18/h3-11,16-17,21H,12-15H2,1-2H3,(H,24,26)(H,27,28)/t16-,17-,21-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 396.49 g/mol, XLogP of 2.72, 7 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-phenylpropanoic acid is sourced from PubChem (CID 124627933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).