(2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid

C9H18N2O3S — CID 104906564

IUPAC(2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCN(C)C(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C9H18N2O3S/c1-4-11(2)9(14)10-7(8(12)13)5-6-15-3/h7H,4-6H2,1-3H3,(H,10,14)(H,12,13)/t7-/m1/s1
InChIKeyHEYMPZCSNPTPHT-SSDOTTSWSA-N
MW234.32 g/mol
LogP0.85
Rot. Bonds6

About (2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid

(2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 104906564) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is (2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID104906564
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Name(2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCN(C)C(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C9H18N2O3S/c1-4-11(2)9(14)10-7(8(12)13)5-6-15-3/h7H,4-6H2,1-3H3,(H,10,14)(H,12,13)/t7-/m1/s1
InChIKeyHEYMPZCSNPTPHT-SSDOTTSWSA-N
XLogP0.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61186777
(2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104869341
2-[[methyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61202519
(2R)-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104910027
(2R)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104910575
2-[[butan-2-yl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61197578
(2S)-2-[[ethyl(propyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61195653
(2S)-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 55002285
(2R)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 102995366
2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61184704
(2R)-2-[[cyclopropyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909881
2-[[ethyl(2-methoxyethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 54948450

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (CID 104906564) is (2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is CCN(C)C(=O)N[C@H](CCSC)C(=O)O.
What is the InChIKey of (2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is HEYMPZCSNPTPHT-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-4-11(2)9(14)10-7(8(12)13)5-6-15-3/h7H,4-6H2,1-3H3,(H,10,14)(H,12,13)/t7-/m1/s1.
What are the key properties of (2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 234.32 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104906564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).