2-amino-3-[4-(diethylamino)-4-oxobutyl]sulfanylpropanoic acid

C11H22N2O3S — CID 43385480

IUPAC2-amino-3-[4-(diethylamino)-4-oxobutyl]sulfanylpropanoic acid
SMILESCCN(CC)C(=O)CCCSCC(N)C(=O)O
InChIInChI=1S/C11H22N2O3S/c1-3-13(4-2)10(14)6-5-7-17-8-9(12)11(15)16/h9H,3-8,12H2,1-2H3,(H,15,16)
InChIKeyWRZIVMNNYVDPCF-UHFFFAOYSA-N
MW262.37 g/mol
LogP0.78
Rot. Bonds9

About 2-amino-3-[4-(diethylamino)-4-oxobutyl]sulfanylpropanoic acid

2-amino-3-[4-(diethylamino)-4-oxobutyl]sulfanylpropanoic acid (PubChem CID 43385480) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 2-amino-3-[4-(diethylamino)-4-oxobutyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(diethylamino)-4-oxobutyl]sulfanylpropanoic acid
PubChem CID43385480
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name2-amino-3-[4-(diethylamino)-4-oxobutyl]sulfanylpropanoic acid
SMILESCCN(CC)C(=O)CCCSCC(N)C(=O)O
InChIInChI=1S/C11H22N2O3S/c1-3-13(4-2)10(14)6-5-7-17-8-9(12)11(15)16/h9H,3-8,12H2,1-2H3,(H,15,16)
InChIKeyWRZIVMNNYVDPCF-UHFFFAOYSA-N
XLogP0.78
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Methionylmethionine
CID 104294
S-(L-2-(Acetylamino)-2-carboxyethyl)-L-homocysteine
CID 152314
Methionylalanine
CID 14878381
L-Methionyl-L-alanine
CID 7009581
H-Met-met-OH
CID 6993082
epsilon-N-acetylthialysine
CID 193562
H-Met-gly-gly-OH
CID 7019095
Alanyl-methionine
CID 85744
DL-Alanyl-DL-methionine
CID 98509
Methionylcysteine
CID 18218227
N-propionylmethionine
CID 21117855
N-(1-oxopropyl)-DL-methionine
CID 103692

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(diethylamino)-4-oxobutyl]sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-[4-(diethylamino)-4-oxobutyl]sulfanylpropanoic acid (CID 43385480) is 2-amino-3-[4-(diethylamino)-4-oxobutyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-[4-(diethylamino)-4-oxobutyl]sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-[4-(diethylamino)-4-oxobutyl]sulfanylpropanoic acid is CCN(CC)C(=O)CCCSCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[4-(diethylamino)-4-oxobutyl]sulfanylpropanoic acid?
The InChIKey is WRZIVMNNYVDPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-3-13(4-2)10(14)6-5-7-17-8-9(12)11(15)16/h9H,3-8,12H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-3-[4-(diethylamino)-4-oxobutyl]sulfanylpropanoic acid?
2-amino-3-[4-(diethylamino)-4-oxobutyl]sulfanylpropanoic acid has a molecular weight of 262.37 g/mol, XLogP of 0.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(diethylamino)-4-oxobutyl]sulfanylpropanoic acid is sourced from PubChem (CID 43385480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).