(2R)-2-(3-methylsulfinylbutylcarbamoylamino)-2-phenylacetic acid

C14H20N2O4S — CID 104866571

IUPAC(2R)-2-(3-methylsulfinylbutylcarbamoylamino)-2-phenylacetic acid
SMILESCC(CCNC(=O)N[C@@H](C(=O)O)c1ccccc1)S(C)=O
InChIInChI=1S/C14H20N2O4S/c1-10(21(2)20)8-9-15-14(19)16-12(13(17)18)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,17,18)(H2,15,16,19)/t10?,12-,21?/m1/s1
InChIKeyMGGLBNRHQYFSGR-DOPKAROWSA-N
MW312.39 g/mol
LogP1.27
Rot. Bonds7

About (2R)-2-(3-methylsulfinylbutylcarbamoylamino)-2-phenylacetic acid

(2R)-2-(3-methylsulfinylbutylcarbamoylamino)-2-phenylacetic acid (PubChem CID 104866571) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is (2R)-2-(3-methylsulfinylbutylcarbamoylamino)-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-(3-methylsulfinylbutylcarbamoylamino)-2-phenylacetic acid
PubChem CID104866571
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name(2R)-2-(3-methylsulfinylbutylcarbamoylamino)-2-phenylacetic acid
SMILESCC(CCNC(=O)N[C@@H](C(=O)O)c1ccccc1)S(C)=O
InChIInChI=1S/C14H20N2O4S/c1-10(21(2)20)8-9-15-14(19)16-12(13(17)18)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,17,18)(H2,15,16,19)/t10?,12-,21?/m1/s1
InChIKeyMGGLBNRHQYFSGR-DOPKAROWSA-N
XLogP1.27
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(3-methylsulfinylbutylcarbamoylamino)propanoic acid
CID 104866570
(2R)-2-amino-N-(3-methylsulfinylbutyl)-2-phenylacetamide
CID 103798204
(2S)-2-(3,3-dimethylbutylcarbamoylamino)-2-phenylacetic acid
CID 103995825
2-phenyl-2-(2-propan-2-yloxyethylcarbamoylamino)acetic acid
CID 104763777
(2S)-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]-2-phenylacetic acid
CID 103999864
(2S)-2-[2-(dimethylamino)ethylcarbamoylamino]-2-phenylacetic acid
CID 104898882
(2R)-2-(pentylcarbamoylamino)-2-phenylacetic acid
CID 61183256
(2R)-2-[2-(2-methylpropoxy)ethylcarbamoylamino]-2-phenylacetic acid
CID 103996411
(2R)-2-(3-fluoropropylcarbamoylamino)-2-phenylacetic acid
CID 113364436
(2S)-2-(2-methylbutylcarbamoylamino)-2-phenylacetic acid
CID 104899033
(2R)-2-(but-3-enylcarbamoylamino)-2-phenylacetic acid
CID 113465864
(2S)-3,3-dimethyl-2-(3-methylsulfinylbutylcarbamoylamino)butanoic acid
CID 113490718

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-methylsulfinylbutylcarbamoylamino)-2-phenylacetic acid?
The IUPAC name of (2R)-2-(3-methylsulfinylbutylcarbamoylamino)-2-phenylacetic acid (CID 104866571) is (2R)-2-(3-methylsulfinylbutylcarbamoylamino)-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-(3-methylsulfinylbutylcarbamoylamino)-2-phenylacetic acid?
The canonical SMILES for (2R)-2-(3-methylsulfinylbutylcarbamoylamino)-2-phenylacetic acid is CC(CCNC(=O)N[C@@H](C(=O)O)c1ccccc1)S(C)=O.
What is the InChIKey of (2R)-2-(3-methylsulfinylbutylcarbamoylamino)-2-phenylacetic acid?
The InChIKey is MGGLBNRHQYFSGR-DOPKAROWSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10(21(2)20)8-9-15-14(19)16-12(13(17)18)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,17,18)(H2,15,16,19)/t10?,12-,21?/m1/s1.
What are the key properties of (2R)-2-(3-methylsulfinylbutylcarbamoylamino)-2-phenylacetic acid?
(2R)-2-(3-methylsulfinylbutylcarbamoylamino)-2-phenylacetic acid has a molecular weight of 312.39 g/mol, XLogP of 1.27, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-methylsulfinylbutylcarbamoylamino)-2-phenylacetic acid is sourced from PubChem (CID 104866571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).