2-[acetyl(ethyl)amino]-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid

C9H16N2O4S — CID 90326440

IUPAC2-[acetyl(ethyl)amino]-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid
SMILESCCN(C(C)=O)C(C(=O)O)C(C)(C)S(#N)=O
InChIInChI=1S/C9H16N2O4S/c1-5-11(6(2)12)7(8(13)14)9(3,4)16(10)15/h7H,5H2,1-4H3,(H,13,14)
InChIKeyUXSFEVTYURWOHO-UHFFFAOYSA-N
MW248.30 g/mol
LogP0.31
Rot. Bonds4

About 2-[acetyl(ethyl)amino]-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid

2-[acetyl(ethyl)amino]-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid (PubChem CID 90326440) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-[acetyl(ethyl)amino]-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[acetyl(ethyl)amino]-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid
PubChem CID90326440
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Name2-[acetyl(ethyl)amino]-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid
SMILESCCN(C(C)=O)C(C(=O)O)C(C)(C)S(#N)=O
InChIInChI=1S/C9H16N2O4S/c1-5-11(6(2)12)7(8(13)14)9(3,4)16(10)15/h7H,5H2,1-4H3,(H,13,14)
InChIKeyUXSFEVTYURWOHO-UHFFFAOYSA-N
XLogP0.31
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[acetyl(ethyl)amino]-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-3,3-dimethylbutan-2-yl]-N-ethylacetamide
CID 126737316
(2R)-2-(dimethylamino)-3,3-dimethylbutanoic acid
CID 92534057
(2S)-2-[ethyl(methyl)amino]-2-methylpentanedioic acid
CID 167494380
acetic acid;N,N-diethylacetamide
CID 174447974
N-ethyl-N-(5-hydroxyhexan-2-yl)acetamide
CID 143568187
2-(diethylamino)-2-methylbutanoic acid
CID 43803567
2-[acetyl(ethyl)amino]-2-(3,5-dichlorophenyl)acetic acid
CID 63702733
2-[acetyl(ethyl)amino]-N-methylpropanamide
CID 58672021
2-[ethyl(2-methylpropyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 116536720
2-[bis(2-carboxybutan-2-yl)amino]-2-methylbutanoic acid
CID 88755093
N,N-dimethylethanamine;2-hydroxypropanoic acid
CID 174810971
2-[acetyl(ethyl)amino]-2-(2,6-difluorophenyl)acetic acid
CID 63701942

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(ethyl)amino]-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid?
The IUPAC name of 2-[acetyl(ethyl)amino]-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid (CID 90326440) is 2-[acetyl(ethyl)amino]-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[acetyl(ethyl)amino]-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[acetyl(ethyl)amino]-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid is CCN(C(C)=O)C(C(=O)O)C(C)(C)S(#N)=O.
What is the InChIKey of 2-[acetyl(ethyl)amino]-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid?
The InChIKey is UXSFEVTYURWOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4S/c1-5-11(6(2)12)7(8(13)14)9(3,4)16(10)15/h7H,5H2,1-4H3,(H,13,14).
What are the key properties of 2-[acetyl(ethyl)amino]-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid?
2-[acetyl(ethyl)amino]-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid has a molecular weight of 248.30 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(ethyl)amino]-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 90326440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).