(2S)-2-[(2,6-dimethylthiomorpholine-4-carbonyl)amino]-2-phenylacetic acid

C15H20N2O3S — CID 104899061

IUPAC(2S)-2-[(2,6-dimethylthiomorpholine-4-carbonyl)amino]-2-phenylacetic acid
SMILESCC1CN(C(=O)N[C@H](C(=O)O)c2ccccc2)CC(C)S1
InChIInChI=1S/C15H20N2O3S/c1-10-8-17(9-11(2)21-10)15(20)16-13(14(18)19)12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3,(H,16,20)(H,18,19)/t10?,11?,13-/m0/s1
InChIKeyPABGMABDTCCJMS-XIVSLSHWSA-N
MW308.40 g/mol
LogP2.35
Rot. Bonds3

About (2S)-2-[(2,6-dimethylthiomorpholine-4-carbonyl)amino]-2-phenylacetic acid

(2S)-2-[(2,6-dimethylthiomorpholine-4-carbonyl)amino]-2-phenylacetic acid (PubChem CID 104899061) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is (2S)-2-[(2,6-dimethylthiomorpholine-4-carbonyl)amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dimethylthiomorpholine-4-carbonyl)amino]-2-phenylacetic acid
PubChem CID104899061
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name(2S)-2-[(2,6-dimethylthiomorpholine-4-carbonyl)amino]-2-phenylacetic acid
SMILESCC1CN(C(=O)N[C@H](C(=O)O)c2ccccc2)CC(C)S1
InChIInChI=1S/C15H20N2O3S/c1-10-8-17(9-11(2)21-10)15(20)16-13(14(18)19)12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3,(H,16,20)(H,18,19)/t10?,11?,13-/m0/s1
InChIKeyPABGMABDTCCJMS-XIVSLSHWSA-N
XLogP2.35
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-2-phenylacetic acid
CID 79181328
2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-2-phenylacetic acid
CID 115965924
(2S)-2-[(2,4-dimethylpyrrolidine-1-carbonyl)amino]-2-phenylacetic acid
CID 104899164
(2R)-2-[(2,4-dimethylpyrrolidine-1-carbonyl)amino]-2-phenylacetic acid
CID 104876908
2-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-2-phenylacetic acid
CID 114412005
2-[(3-acetyl-5-methyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetic acid
CID 21453201
(2S)-2-[(3-methoxypiperidine-1-carbonyl)amino]-2-phenylacetic acid
CID 102962888
(2S)-2-phenyl-2-(1,4-thiazepane-4-carbonylamino)acetic acid
CID 104898970
(2S)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-phenylacetic acid
CID 104899026
(2R)-2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-2-phenylacetic acid
CID 106315869
2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 115285633
(2R)-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid
CID 61193066

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dimethylthiomorpholine-4-carbonyl)amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[(2,6-dimethylthiomorpholine-4-carbonyl)amino]-2-phenylacetic acid (CID 104899061) is (2S)-2-[(2,6-dimethylthiomorpholine-4-carbonyl)amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[(2,6-dimethylthiomorpholine-4-carbonyl)amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[(2,6-dimethylthiomorpholine-4-carbonyl)amino]-2-phenylacetic acid is CC1CN(C(=O)N[C@H](C(=O)O)c2ccccc2)CC(C)S1.
What is the InChIKey of (2S)-2-[(2,6-dimethylthiomorpholine-4-carbonyl)amino]-2-phenylacetic acid?
The InChIKey is PABGMABDTCCJMS-XIVSLSHWSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-10-8-17(9-11(2)21-10)15(20)16-13(14(18)19)12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3,(H,16,20)(H,18,19)/t10?,11?,13-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dimethylthiomorpholine-4-carbonyl)amino]-2-phenylacetic acid?
(2S)-2-[(2,6-dimethylthiomorpholine-4-carbonyl)amino]-2-phenylacetic acid has a molecular weight of 308.40 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dimethylthiomorpholine-4-carbonyl)amino]-2-phenylacetic acid is sourced from PubChem (CID 104899061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).