(2S)-2-[[ethyl(propyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid

C11H22N2O3S — CID 61195653

IUPAC(2S)-2-[[ethyl(propyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCCN(CC)C(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C11H22N2O3S/c1-4-7-13(5-2)11(16)12-9(10(14)15)6-8-17-3/h9H,4-8H2,1-3H3,(H,12,16)(H,14,15)/t9-/m0/s1
InChIKeyXYICCQYVCYYYPA-VIFPVBQESA-N
MW262.37 g/mol
LogP1.63
Rot. Bonds8

About (2S)-2-[[ethyl(propyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[ethyl(propyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 61195653) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is (2S)-2-[[ethyl(propyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[ethyl(propyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID61195653
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name(2S)-2-[[ethyl(propyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCCN(CC)C(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C11H22N2O3S/c1-4-7-13(5-2)11(16)12-9(10(14)15)6-8-17-3/h9H,4-8H2,1-3H3,(H,12,16)(H,14,15)/t9-/m0/s1
InChIKeyXYICCQYVCYYYPA-VIFPVBQESA-N
XLogP1.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61186777
2-[[ethyl(2-methoxyethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 54948450
(2R)-2-[[ethyl(3-hydroxypropyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104910595
(2R)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 102995366
(2S)-2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 54988459
(2R)-4-methylsulfanyl-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid
CID 104910508
2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61184704
(2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906564
2-[[butan-2-yl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61197578
(2R)-2-[[butyl(ethyl)carbamoyl]amino]pentanoic acid
CID 107565990
(2S)-2-(dipropylcarbamoylamino)hexanoic acid
CID 107145276
(2R)-2-(dipropylcarbamoylamino)-4-hydroxybutanoic acid
CID 107825581

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[ethyl(propyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[ethyl(propyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (CID 61195653) is (2S)-2-[[ethyl(propyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[ethyl(propyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[ethyl(propyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is CCCN(CC)C(=O)N[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-2-[[ethyl(propyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is XYICCQYVCYYYPA-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-4-7-13(5-2)11(16)12-9(10(14)15)6-8-17-3/h9H,4-8H2,1-3H3,(H,12,16)(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-2-[[ethyl(propyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[ethyl(propyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 262.37 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[ethyl(propyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61195653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).