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

C20H30N2O4 — CID 124684005

IUPAC(2S,3S)-2-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(CN2C[C@@H](C)O[C@@H](C)C2)cc1)C(=O)O
InChIInChI=1S/C20H30N2O4/c1-5-13(2)18(20(24)25)21-19(23)17-8-6-16(7-9-17)12-22-10-14(3)26-15(4)11-22/h6-9,13-15,18H,5,10-12H2,1-4H3,(H,21,23)(H,24,25)/t13-,14-,15+,18-/m0/s1
InChIKeyLYYQMWIQKAKXBA-AFIMGQEJSA-N
MW362.47 g/mol
LogP2.52
Rot. Bonds7

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

(2S,3S)-2-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylpentanoic acid (PubChem CID 124684005) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is (2S,3S)-2-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylpentanoic acid
PubChem CID124684005
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name(2S,3S)-2-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(CN2C[C@@H](C)O[C@@H](C)C2)cc1)C(=O)O
InChIInChI=1S/C20H30N2O4/c1-5-13(2)18(20(24)25)21-19(23)17-8-6-16(7-9-17)12-22-10-14(3)26-15(4)11-22/h6-9,13-15,18H,5,10-12H2,1-4H3,(H,21,23)(H,24,25)/t13-,14-,15+,18-/m0/s1
InChIKeyLYYQMWIQKAKXBA-AFIMGQEJSA-N
XLogP2.52
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-2-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylbutanoic acid
CID 124682570
(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
4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[1-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 55622665
N-[1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 55637226
N-(1-amino-4-methylpentan-2-yl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide
CID 119586982
methyl 3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]amino]-3-phenylpropanoate
CID 46483772
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4-propan-2-yloxybenzamide
CID 46449419
N-(2-amino-2-phenylethyl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide;dihydrochloride
CID 119528441
(2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid
CID 119193795

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylpentanoic acid (CID 124684005) is (2S,3S)-2-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylpentanoic acid is CC[C@H](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,3S)-2-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylpentanoic acid?
The InChIKey is LYYQMWIQKAKXBA-AFIMGQEJSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-5-13(2)18(20(24)25)21-19(23)17-8-6-16(7-9-17)12-22-10-14(3)26-15(4)11-22/h6-9,13-15,18H,5,10-12H2,1-4H3,(H,21,23)(H,24,25)/t13-,14-,15+,18-/m0/s1.
What are the key properties of (2S,3S)-2-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylpentanoic acid has a molecular weight of 362.47 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 124684005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).