2-[[2-cyanoethyl(ethyl)carbamoyl]amino]pentanoic acid

C11H19N3O3 — CID 54988162

IUPAC2-[[2-cyanoethyl(ethyl)carbamoyl]amino]pentanoic acid
SMILESCCCC(NC(=O)N(CC)CCC#N)C(=O)O
InChIInChI=1S/C11H19N3O3/c1-3-6-9(10(15)16)13-11(17)14(4-2)8-5-7-12/h9H,3-6,8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyUOUAPZCTEMJUCF-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.18
Rot. Bonds7

About 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]pentanoic acid

2-[[2-cyanoethyl(ethyl)carbamoyl]amino]pentanoic acid (PubChem CID 54988162) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[2-cyanoethyl(ethyl)carbamoyl]amino]pentanoic acid
PubChem CID54988162
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name2-[[2-cyanoethyl(ethyl)carbamoyl]amino]pentanoic acid
SMILESCCCC(NC(=O)N(CC)CCC#N)C(=O)O
InChIInChI=1S/C11H19N3O3/c1-3-6-9(10(15)16)13-11(17)14(4-2)8-5-7-12/h9H,3-6,8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyUOUAPZCTEMJUCF-UHFFFAOYSA-N
XLogP1.18
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-hydroxybutanoic acid
CID 54988556
(2S)-2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 54988459
(2R)-2-[[butyl(ethyl)carbamoyl]amino]pentanoic acid
CID 107565990
2-[bis(2-methoxyethyl)carbamoylamino]pentanoic acid
CID 61418362
(2S)-2-[[ethyl(2-methylbutyl)carbamoyl]amino]pentanoic acid
CID 107567246
(2R)-2-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 80756766
N,N-bis(2-cyanoethyl)-2-methylpentanamide
CID 4628054
2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
CID 61207451
(2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976412
(2S)-2-[[ethyl(propyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61195653
(2S)-2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]pentanoic acid
CID 98534737
2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]pentanoic acid
CID 55226587

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]pentanoic acid?
The IUPAC name of 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]pentanoic acid (CID 54988162) is 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]pentanoic acid?
The canonical SMILES for 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]pentanoic acid is CCCC(NC(=O)N(CC)CCC#N)C(=O)O.
What is the InChIKey of 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]pentanoic acid?
The InChIKey is UOUAPZCTEMJUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-3-6-9(10(15)16)13-11(17)14(4-2)8-5-7-12/h9H,3-6,8H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]pentanoic acid?
2-[[2-cyanoethyl(ethyl)carbamoyl]amino]pentanoic acid has a molecular weight of 241.29 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]pentanoic acid is sourced from PubChem (CID 54988162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).