(2S)-2-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-3-methylbutanoic acid

C12H21N3O4 — CID 63286518

IUPAC(2S)-2-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-3-methylbutanoic acid
SMILESCOCCN(CCC#N)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H21N3O4/c1-9(2)10(11(16)17)14-12(18)15(6-4-5-13)7-8-19-3/h9-10H,4,6-8H2,1-3H3,(H,14,18)(H,16,17)/t10-/m0/s1
InChIKeyFXQVVUZKUYJVHB-JTQLQIEISA-N
MW271.32 g/mol
LogP0.67
Rot. Bonds8

About (2S)-2-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-3-methylbutanoic acid (PubChem CID 63286518) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is (2S)-2-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-3-methylbutanoic acid
PubChem CID63286518
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name(2S)-2-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-3-methylbutanoic acid
SMILESCOCCN(CCC#N)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H21N3O4/c1-9(2)10(11(16)17)14-12(18)15(6-4-5-13)7-8-19-3/h9-10H,4,6-8H2,1-3H3,(H,14,18)(H,16,17)/t10-/m0/s1
InChIKeyFXQVVUZKUYJVHB-JTQLQIEISA-N
XLogP0.67
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 80756766
2-[bis(2-methoxyethyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61418747
(2R)-2-[[2-methoxyethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid
CID 79010163
3-tert-butyl-1-(2-cyanoethyl)-1-(2-methoxyethyl)urea
CID 55220407
(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid
CID 61235989
1-(2-cyanoethyl)-1-(2-methoxyethyl)urea
CID 63285915
3-chloro-N-[2-cyanoethyl(2-methoxyethyl)carbamoyl]propanamide
CID 63286811
3-butyl-1-(2-cyanoethyl)-1-(2-methoxyethyl)urea
CID 63286955
2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)acetamide
CID 63681268
(2S)-2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
CID 62955217
4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 63286688
cis-(1R,3S)-3-[2-cyanoethyl(2-methoxyethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114092315

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-3-methylbutanoic acid (CID 63286518) is (2S)-2-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-3-methylbutanoic acid is COCCN(CCC#N)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-3-methylbutanoic acid?
The InChIKey is FXQVVUZKUYJVHB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21N3O4/c1-9(2)10(11(16)17)14-12(18)15(6-4-5-13)7-8-19-3/h9-10H,4,6-8H2,1-3H3,(H,14,18)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-3-methylbutanoic acid has a molecular weight of 271.32 g/mol, XLogP of 0.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 63286518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).