3-[[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]methyl]pentanoic acid

C14H25N3O3 — CID 81070027

IUPAC3-[[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)N(CCC#N)CC(C)C)CC(=O)O
InChIInChI=1S/C14H25N3O3/c1-4-12(8-13(18)19)9-16-14(20)17(7-5-6-15)10-11(2)3/h11-12H,4-5,7-10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyNFTAGQBGWBMGQI-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.07
Rot. Bonds9

About 3-[[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]methyl]pentanoic acid

3-[[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]methyl]pentanoic acid (PubChem CID 81070027) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-[[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]methyl]pentanoic acid
PubChem CID81070027
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name3-[[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)N(CCC#N)CC(C)C)CC(=O)O
InChIInChI=1S/C14H25N3O3/c1-4-12(8-13(18)19)9-16-14(20)17(7-5-6-15)10-11(2)3/h11-12H,4-5,7-10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyNFTAGQBGWBMGQI-UHFFFAOYSA-N
XLogP2.07
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2-hydroxypropanoic acid
CID 114007394
(2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]propanoic acid
CID 78974760
2-[2-ethylbutylcarbamoyl(2-methylpropyl)amino]acetic acid
CID 113363878
3-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pentanoic acid
CID 81069076
3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]butanoic acid
CID 62826095
(2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976412
(2S)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63305294
4-[[ethyl(2-methylpropyl)carbamoyl]amino]-3-methylbutanoic acid
CID 81069914
2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2-cyclopropylacetic acid
CID 62711229
3-[(3-methylbutylcarbamoylamino)methyl]pentanoic acid
CID 81072494
4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992252
3-[[[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]amino]methyl]pentanoic acid
CID 81069933

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]methyl]pentanoic acid?
The IUPAC name of 3-[[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]methyl]pentanoic acid (CID 81070027) is 3-[[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]methyl]pentanoic acid is CCC(CNC(=O)N(CCC#N)CC(C)C)CC(=O)O.
What is the InChIKey of 3-[[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]methyl]pentanoic acid?
The InChIKey is NFTAGQBGWBMGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-4-12(8-13(18)19)9-16-14(20)17(7-5-6-15)10-11(2)3/h11-12H,4-5,7-10H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-[[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]methyl]pentanoic acid?
3-[[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]methyl]pentanoic acid has a molecular weight of 283.37 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 81070027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).