2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-hydroxybutanoic acid

C10H17N3O4 — CID 54988556

IUPAC2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-hydroxybutanoic acid
SMILESCCN(CCC#N)C(=O)NC(CCO)C(=O)O
InChIInChI=1S/C10H17N3O4/c1-2-13(6-3-5-11)10(17)12-8(4-7-14)9(15)16/h8,14H,2-4,6-7H2,1H3,(H,12,17)(H,15,16)
InChIKeyFIQGKCOJQZHPHW-UHFFFAOYSA-N
MW243.26 g/mol
LogP-0.23
Rot. Bonds7

About 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-hydroxybutanoic acid

2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-hydroxybutanoic acid (PubChem CID 54988556) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-hydroxybutanoic acid
PubChem CID54988556
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Name2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-hydroxybutanoic acid
SMILESCCN(CCC#N)C(=O)NC(CCO)C(=O)O
InChIInChI=1S/C10H17N3O4/c1-2-13(6-3-5-11)10(17)12-8(4-7-14)9(15)16/h8,14H,2-4,6-7H2,1H3,(H,12,17)(H,15,16)
InChIKeyFIQGKCOJQZHPHW-UHFFFAOYSA-N
XLogP-0.23
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-cyanoethyl(ethyl)carbamoyl]amino]pentanoic acid
CID 54988162
(2S)-2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 54988459
(2R)-2-(dipropylcarbamoylamino)-4-hydroxybutanoic acid
CID 107825581
(2R)-2-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 80756766
2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
CID 61207451
(2R)-2-[[2-(dimethylamino)ethyl-propylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 114005579
(2R)-2-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-4-hydroxybutanoic acid
CID 107826992
(2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976412
(2R)-2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107826443
(2R)-2-[[butyl(ethyl)carbamoyl]amino]pentanoic acid
CID 107565990
(2R)-2-[[[2-(diethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107826744
(2S)-4-hydroxy-2-[[2-hydroxyethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid
CID 114005835

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-hydroxybutanoic acid (CID 54988556) is 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-hydroxybutanoic acid is CCN(CCC#N)C(=O)NC(CCO)C(=O)O.
What is the InChIKey of 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-hydroxybutanoic acid?
The InChIKey is FIQGKCOJQZHPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4/c1-2-13(6-3-5-11)10(17)12-8(4-7-14)9(15)16/h8,14H,2-4,6-7H2,1H3,(H,12,17)(H,15,16).
What are the key properties of 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-hydroxybutanoic acid?
2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-hydroxybutanoic acid has a molecular weight of 243.26 g/mol, XLogP of -0.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 54988556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).