(2S)-4-amino-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid

C10H19N3O4S — CID 113494157

IUPAC(2S)-4-amino-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid
SMILESCSC(C)CCNC(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C10H19N3O4S/c1-6(18-2)3-4-12-10(17)13-7(9(15)16)5-8(11)14/h6-7H,3-5H2,1-2H3,(H2,11,14)(H,15,16)(H2,12,13,17)/t6?,7-/m0/s1
InChIKeyMSZRUYRGZTUMBV-MLWJPKLSSA-N
MW277.35 g/mol
LogP-0.24
Rot. Bonds8

About (2S)-4-amino-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid

(2S)-4-amino-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid (PubChem CID 113494157) has the molecular formula C10H19N3O4S and a molecular weight of 277.35 g/mol. Its IUPAC name is (2S)-4-amino-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid
PubChem CID113494157
Molecular FormulaC10H19N3O4S
Molecular Weight277.35 g/mol
Exact Mass277.11
IUPAC Name(2S)-4-amino-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid
SMILESCSC(C)CCNC(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C10H19N3O4S/c1-6(18-2)3-4-12-10(17)13-7(9(15)16)5-8(11)14/h6-7H,3-5H2,1-2H3,(H2,11,14)(H,15,16)(H2,12,13,17)/t6?,7-/m0/s1
InChIKeyMSZRUYRGZTUMBV-MLWJPKLSSA-N
XLogP-0.24
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-methoxy-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid
CID 113494173
4-amino-2-(2-methylsulfanylethylcarbamoylamino)-4-oxobutanoic acid
CID 63957476
(2S)-2-(3-methylsulfanylbutylcarbamoylamino)hexanoic acid
CID 107146570
4-amino-2-(3-methylsulfanylpropylcarbamoylamino)-4-oxobutanoic acid
CID 63957721
4-amino-2-(ethylcarbamoylamino)-4-oxobutanoic acid
CID 43164836
(2R)-3-methyl-2-(3-methylsulfanylbutylcarbamoylamino)butanoic acid
CID 104867026
(2S)-4-amino-2-(2-ethoxyethylcarbamoylamino)-4-oxobutanoic acid
CID 63716980
(2S)-4-amino-2-[2-(3-methylbutoxy)ethylcarbamoylamino]-4-oxobutanoic acid
CID 63718851
(2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid
CID 28737850
4-amino-4-oxo-2-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid
CID 106004390
(2S)-4-amino-2-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-4-oxobutanoic acid
CID 104870476
(2S)-4-amino-4-oxo-2-(2,2,3-trimethylbutylcarbamoylamino)butanoic acid
CID 114101316

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid (CID 113494157) is (2S)-4-amino-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid is CSC(C)CCNC(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid?
The InChIKey is MSZRUYRGZTUMBV-MLWJPKLSSA-N. The full InChI is InChI=1S/C10H19N3O4S/c1-6(18-2)3-4-12-10(17)13-7(9(15)16)5-8(11)14/h6-7H,3-5H2,1-2H3,(H2,11,14)(H,15,16)(H2,12,13,17)/t6?,7-/m0/s1.
What are the key properties of (2S)-4-amino-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid?
(2S)-4-amino-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid has a molecular weight of 277.35 g/mol, XLogP of -0.24, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 113494157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).