(2R)-2-[(4-carbamoylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

C13H17N3O4S — CID 104909796

IUPAC(2R)-2-[(4-carbamoylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)Nc1ccc(C(N)=O)cc1)C(=O)O
InChIInChI=1S/C13H17N3O4S/c1-21-7-6-10(12(18)19)16-13(20)15-9-4-2-8(3-5-9)11(14)17/h2-5,10H,6-7H2,1H3,(H2,14,17)(H,18,19)(H2,15,16,20)/t10-/m1/s1
InChIKeyXSDODJGBVIBMLI-SNVBAGLBSA-N
MW311.36 g/mol
LogP1.11
Rot. Bonds7

About (2R)-2-[(4-carbamoylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[(4-carbamoylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 104909796) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is (2R)-2-[(4-carbamoylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-carbamoylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID104909796
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name(2R)-2-[(4-carbamoylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)Nc1ccc(C(N)=O)cc1)C(=O)O
InChIInChI=1S/C13H17N3O4S/c1-21-7-6-10(12(18)19)16-13(20)15-9-4-2-8(3-5-9)11(14)17/h2-5,10H,6-7H2,1H3,(H2,14,17)(H,18,19)(H2,15,16,20)/t10-/m1/s1
InChIKeyXSDODJGBVIBMLI-SNVBAGLBSA-N
XLogP1.11
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-aminophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108896964
(2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61203719
(2S)-2-[(4-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 28509770
(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2044140
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2025963
methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 663754
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910312
bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide
CID 135183844
(2R)-2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910038
(2S)-2-[[3-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 115378421
2-[(3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3326622
2-[[3-(methylaminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61408535

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-carbamoylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(4-carbamoylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 104909796) is (2R)-2-[(4-carbamoylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(4-carbamoylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(4-carbamoylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)Nc1ccc(C(N)=O)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[(4-carbamoylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is XSDODJGBVIBMLI-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-21-7-6-10(12(18)19)16-13(20)15-9-4-2-8(3-5-9)11(14)17/h2-5,10H,6-7H2,1H3,(H2,14,17)(H,18,19)(H2,15,16,20)/t10-/m1/s1.
What are the key properties of (2R)-2-[(4-carbamoylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(4-carbamoylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 311.36 g/mol, XLogP of 1.11, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-carbamoylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104909796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).