(2R)-4-amino-2-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid

C12H17N3O4S — CID 107828411

IUPAC(2R)-4-amino-2-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESCCc1ccsc1CNC(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H17N3O4S/c1-2-7-3-4-20-9(7)6-14-12(19)15-8(11(17)18)5-10(13)16/h3-4,8H,2,5-6H2,1H3,(H2,13,16)(H,17,18)(H2,14,15,19)/t8-/m1/s1
InChIKeyUFUPCLVVDWMUST-MRVPVSSYSA-N
MW299.35 g/mol
LogP0.44
Rot. Bonds7

About (2R)-4-amino-2-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid

(2R)-4-amino-2-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 107828411) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is (2R)-4-amino-2-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
PubChem CID107828411
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name(2R)-4-amino-2-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESCCc1ccsc1CNC(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H17N3O4S/c1-2-7-3-4-20-9(7)6-14-12(19)15-8(11(17)18)5-10(13)16/h3-4,8H,2,5-6H2,1H3,(H2,13,16)(H,17,18)(H2,14,15,19)/t8-/m1/s1
InChIKeyUFUPCLVVDWMUST-MRVPVSSYSA-N
XLogP0.44
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R)-4-amino-2-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-4-amino-2-[(3-ethylthiophene-2-carbonyl)amino]-4-oxobutanoic acid
CID 55229401
1-ethyl-3-[(3-ethylthiophen-2-yl)methyl]urea
CID 115686537
(2R)-5-amino-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 107831006
4-amino-4-oxo-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid
CID 63244227
4-amino-2-(ethylcarbamoylamino)-4-oxobutanoic acid
CID 43164836
4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid
CID 61183397
5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]hexanoic acid
CID 82848106
5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-2-methylpentanoic acid
CID 104686823
(2S)-4-amino-2-[(4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63715060
(2R)-4-amino-2-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107827847
(2R)-4-amino-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107827478
4-amino-2-[(2-methoxyphenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 61181353

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid (CID 107828411) is (2R)-4-amino-2-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid is CCc1ccsc1CNC(=O)N[C@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is UFUPCLVVDWMUST-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-2-7-3-4-20-9(7)6-14-12(19)15-8(11(17)18)5-10(13)16/h3-4,8H,2,5-6H2,1H3,(H2,13,16)(H,17,18)(H2,14,15,19)/t8-/m1/s1.
What are the key properties of (2R)-4-amino-2-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid?
(2R)-4-amino-2-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.44, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 107828411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).