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

C22H26N2O4 — CID 124690072

IUPAC(2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-2-phenylacetic acid
SMILESC[C@@H]1CN(Cc2ccc(C(=O)N[C@H](C(=O)O)c3ccccc3)cc2)C[C@@H](C)O1
InChIInChI=1S/C22H26N2O4/c1-15-12-24(13-16(2)28-15)14-17-8-10-19(11-9-17)21(25)23-20(22(26)27)18-6-4-3-5-7-18/h3-11,15-16,20H,12-14H2,1-2H3,(H,23,25)(H,26,27)/t15-,16-,20+/m1/s1
InChIKeyHGGONKLSTKVCMH-QINHECLXSA-N
MW382.46 g/mol
LogP2.85
Rot. Bonds6

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

(2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-2-phenylacetic acid (PubChem CID 124690072) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-2-phenylacetic acid
PubChem CID124690072
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-2-phenylacetic acid
SMILESC[C@@H]1CN(Cc2ccc(C(=O)N[C@H](C(=O)O)c3ccccc3)cc2)C[C@@H](C)O1
InChIInChI=1S/C22H26N2O4/c1-15-12-24(13-16(2)28-15)14-17-8-10-19(11-9-17)21(25)23-20(22(26)27)18-6-4-3-5-7-18/h3-11,15-16,20H,12-14H2,1-2H3,(H,23,25)(H,26,27)/t15-,16-,20+/m1/s1
InChIKeyHGGONKLSTKVCMH-QINHECLXSA-N
XLogP2.85
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

(2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 124627933
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
(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
(2S,3S)-2-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylpentanoic acid
CID 124684005
4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-(2-methoxy-2-phenylethyl)benzamide
CID 60543626
N-(1-amino-4-methylpentan-2-yl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide
CID 119586982
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4-(phenylcarbamoylamino)benzamide
CID 55637021
[2-oxo-2-(1-phenylbutylamino)ethyl] 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate
CID 55995069
4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-piperidin-4-ylbenzamide
CID 119387921
[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 55625282

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-2-phenylacetic acid (CID 124690072) is (2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-2-phenylacetic acid is C[C@@H]1CN(Cc2ccc(C(=O)N[C@H](C(=O)O)c3ccccc3)cc2)C[C@@H](C)O1.
What is the InChIKey of (2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-2-phenylacetic acid?
The InChIKey is HGGONKLSTKVCMH-QINHECLXSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-15-12-24(13-16(2)28-15)14-17-8-10-19(11-9-17)21(25)23-20(22(26)27)18-6-4-3-5-7-18/h3-11,15-16,20H,12-14H2,1-2H3,(H,23,25)(H,26,27)/t15-,16-,20+/m1/s1.
What are the key properties of (2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-2-phenylacetic acid?
(2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-2-phenylacetic acid has a molecular weight of 382.46 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 124690072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).