2-(2-ethylbutanoylcarbamoylcarbamoylamino)-3,3-dimethylbutanoic acid

C14H25N3O5 — CID 134915239

IUPAC2-(2-ethylbutanoylcarbamoylcarbamoylamino)-3,3-dimethylbutanoic acid
SMILESCCC(CC)C(=O)NC(=O)NC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H25N3O5/c1-6-8(7-2)10(18)16-13(22)17-12(21)15-9(11(19)20)14(3,4)5/h8-9H,6-7H2,1-5H3,(H,19,20)(H3,15,16,17,18,21,22)
InChIKeyBQGIOAZTTTYXJA-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.46
Rot. Bonds5

About 2-(2-ethylbutanoylcarbamoylcarbamoylamino)-3,3-dimethylbutanoic acid

2-(2-ethylbutanoylcarbamoylcarbamoylamino)-3,3-dimethylbutanoic acid (PubChem CID 134915239) has the molecular formula C14H25N3O5 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-(2-ethylbutanoylcarbamoylcarbamoylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(2-ethylbutanoylcarbamoylcarbamoylamino)-3,3-dimethylbutanoic acid
PubChem CID134915239
Molecular FormulaC14H25N3O5
Molecular Weight315.37 g/mol
Exact Mass315.18
IUPAC Name2-(2-ethylbutanoylcarbamoylcarbamoylamino)-3,3-dimethylbutanoic acid
SMILESCCC(CC)C(=O)NC(=O)NC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H25N3O5/c1-6-8(7-2)10(18)16-13(22)17-12(21)15-9(11(19)20)14(3,4)5/h8-9H,6-7H2,1-5H3,(H,19,20)(H3,15,16,17,18,21,22)
InChIKeyBQGIOAZTTTYXJA-UHFFFAOYSA-N
XLogP1.46
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-2-(3-isopropylureido)-4-methylpentanoic acid
CID 663650
(2S,3R)-2-(3-cyclopropylureido)-3-methylpentanoic acid
CID 663720
(S)-2-(3-Isopropyl-ureido)-3-methyl-pentanoic acid
CID 9550048
(2S)-2-(cyclopentylcarbamoylamino)-3-methylbutanoic acid
CID 664805
(R)-2-(3-Isobutyl-ureido)-4-methyl-pentanoic acid
CID 1854707
(S)-3-Methyl-2-(3-pentyl-ureido)-butyric acid
CID 2026390
(2S)-2-(tert-Butylaminocarbonylamino)-3,3-dimethylbutanoic acid
CID 23659740
Gaburedin C
CID 146684677
N-Isopropylaminocarbonyl-L-valin
CID 2009025
N-[(tert-butylamino)carbonyl]-3-methylvaline
CID 43468023
2-(2-Ethylbutanoylcarbamoylcarbamoylamino)propanoic acid
CID 13718884
Ethylaminocarbonyl-l-valine
CID 30080197

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylbutanoylcarbamoylcarbamoylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(2-ethylbutanoylcarbamoylcarbamoylamino)-3,3-dimethylbutanoic acid (CID 134915239) is 2-(2-ethylbutanoylcarbamoylcarbamoylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(2-ethylbutanoylcarbamoylcarbamoylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(2-ethylbutanoylcarbamoylcarbamoylamino)-3,3-dimethylbutanoic acid is CCC(CC)C(=O)NC(=O)NC(=O)NC(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-(2-ethylbutanoylcarbamoylcarbamoylamino)-3,3-dimethylbutanoic acid?
The InChIKey is BQGIOAZTTTYXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O5/c1-6-8(7-2)10(18)16-13(22)17-12(21)15-9(11(19)20)14(3,4)5/h8-9H,6-7H2,1-5H3,(H,19,20)(H3,15,16,17,18,21,22).
What are the key properties of 2-(2-ethylbutanoylcarbamoylcarbamoylamino)-3,3-dimethylbutanoic acid?
2-(2-ethylbutanoylcarbamoylcarbamoylamino)-3,3-dimethylbutanoic acid has a molecular weight of 315.37 g/mol, XLogP of 1.46, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylbutanoylcarbamoylcarbamoylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 134915239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).