(2S)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid

C13H21N3O5 — CID 63305294

IUPAC(2S)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)N(CCC#N)CC(C)C)C(=O)O
InChIInChI=1S/C13H21N3O5/c1-9(2)8-16(6-4-5-14)13(20)15-10(12(18)19)7-11(17)21-3/h9-10H,4,6-8H2,1-3H3,(H,15,20)(H,18,19)/t10-/m0/s1
InChIKeyPLYBTUBCKJXTIJ-JTQLQIEISA-N
MW299.33 g/mol
LogP0.58
Rot. Bonds8

About (2S)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 63305294) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is (2S)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid
PubChem CID63305294
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Name(2S)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)N(CCC#N)CC(C)C)C(=O)O
InChIInChI=1S/C13H21N3O5/c1-9(2)8-16(6-4-5-14)13(20)15-10(12(18)19)7-11(17)21-3/h9-10H,4,6-8H2,1-3H3,(H,15,20)(H,18,19)/t10-/m0/s1
InChIKeyPLYBTUBCKJXTIJ-JTQLQIEISA-N
XLogP0.58
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid with MolForge

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Related Compounds

(2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976412
(2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]propanoic acid
CID 78974760
2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2-cyclopropylacetic acid
CID 62711229
(2S)-4-methoxy-2-[[methyl(3-methylbutyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63304857
(2R)-2-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 80756766
(2S)-3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2-hydroxypropanoic acid
CID 114007394
(2S)-2-[[ethyl(2-methoxyethyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63305117
3-methoxy-2-[[2-methoxyethyl(2-methylpropyl)carbamoyl]amino]propanoic acid
CID 81086313
3-[[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]methyl]pentanoic acid
CID 81070027
(2R)-3-hydroxy-2-[[2-methoxyethyl(2-methylpropyl)carbamoyl]amino]propanoic acid
CID 80756983
2-[[2-cyanoethyl(ethyl)carbamoyl]amino]pentanoic acid
CID 54988162
2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-hydroxybutanoic acid
CID 54988556

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid (CID 63305294) is (2S)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)N(CCC#N)CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is PLYBTUBCKJXTIJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21N3O5/c1-9(2)8-16(6-4-5-14)13(20)15-10(12(18)19)7-11(17)21-3/h9-10H,4,6-8H2,1-3H3,(H,15,20)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 299.33 g/mol, XLogP of 0.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 63305294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).