(2R)-2-[(3-methylthiomorpholine-4-carbonyl)amino]-3-phenylpropanoic acid

C15H20N2O3S — CID 104902432

IUPAC(2R)-2-[(3-methylthiomorpholine-4-carbonyl)amino]-3-phenylpropanoic acid
SMILESCC1CSCCN1C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H20N2O3S/c1-11-10-21-8-7-17(11)15(20)16-13(14(18)19)9-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,16,20)(H,18,19)/t11?,13-/m1/s1
InChIKeyNIRXCPJDLYVYPO-GLGOKHISSA-N
MW308.40 g/mol
LogP1.83
Rot. Bonds4

About (2R)-2-[(3-methylthiomorpholine-4-carbonyl)amino]-3-phenylpropanoic acid

(2R)-2-[(3-methylthiomorpholine-4-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 104902432) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is (2R)-2-[(3-methylthiomorpholine-4-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-methylthiomorpholine-4-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID104902432
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name(2R)-2-[(3-methylthiomorpholine-4-carbonyl)amino]-3-phenylpropanoic acid
SMILESCC1CSCCN1C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H20N2O3S/c1-11-10-21-8-7-17(11)15(20)16-13(14(18)19)9-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,16,20)(H,18,19)/t11?,13-/m1/s1
InChIKeyNIRXCPJDLYVYPO-GLGOKHISSA-N
XLogP1.83
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid
CID 4869509
(2R)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 129407526
(2S)-3-phenyl-2-(piperidine-1-carbonylamino)propanoic acid
CID 942242
(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoic acid
CID 104901968
2-[[methyl(thiolan-3-yl)carbamoyl]amino]-3-phenylpropanoic acid
CID 61197223
2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-3-phenylpropanoic acid
CID 106315741
(2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid
CID 120782370
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
benzyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoate
CID 54377577
4-(2-amino-3-phenylpropanoyl)thiomorpholine-3-carboxylic acid
CID 82904921
3-amino-2-methyl-1-(3-methylthiomorpholin-4-yl)-3-phenylpropan-1-one;hydrochloride
CID 119785840

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-methylthiomorpholine-4-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[(3-methylthiomorpholine-4-carbonyl)amino]-3-phenylpropanoic acid (CID 104902432) is (2R)-2-[(3-methylthiomorpholine-4-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[(3-methylthiomorpholine-4-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[(3-methylthiomorpholine-4-carbonyl)amino]-3-phenylpropanoic acid is CC1CSCCN1C(=O)N[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[(3-methylthiomorpholine-4-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is NIRXCPJDLYVYPO-GLGOKHISSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-11-10-21-8-7-17(11)15(20)16-13(14(18)19)9-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,16,20)(H,18,19)/t11?,13-/m1/s1.
What are the key properties of (2R)-2-[(3-methylthiomorpholine-4-carbonyl)amino]-3-phenylpropanoic acid?
(2R)-2-[(3-methylthiomorpholine-4-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 308.40 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-methylthiomorpholine-4-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 104902432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).