2-cyclopropyl-2-(3-methylbutylcarbamoylamino)propanoic acid

C12H22N2O3 — CID 16794049

IUPAC2-cyclopropyl-2-(3-methylbutylcarbamoylamino)propanoic acid
SMILESCC(C)CCNC(=O)NC(C)(C(=O)O)C1CC1
InChIInChI=1S/C12H22N2O3/c1-8(2)6-7-13-11(17)14-12(3,10(15)16)9-4-5-9/h8-9H,4-7H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyFOLYFEZIFIWHEX-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.59
Rot. Bonds6

About 2-cyclopropyl-2-(3-methylbutylcarbamoylamino)propanoic acid

2-cyclopropyl-2-(3-methylbutylcarbamoylamino)propanoic acid (PubChem CID 16794049) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-cyclopropyl-2-(3-methylbutylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(3-methylbutylcarbamoylamino)propanoic acid
PubChem CID16794049
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-cyclopropyl-2-(3-methylbutylcarbamoylamino)propanoic acid
SMILESCC(C)CCNC(=O)NC(C)(C(=O)O)C1CC1
InChIInChI=1S/C12H22N2O3/c1-8(2)6-7-13-11(17)14-12(3,10(15)16)9-4-5-9/h8-9H,4-7H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyFOLYFEZIFIWHEX-UHFFFAOYSA-N
XLogP1.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-Methyl-2-ureido-pentanoic acid
CID 458590
(2S)-2-(carbamoylamino)-4-methylpentanoic acid
CID 832265
(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
(R)-2-(3-Isobutyl-ureido)-4-methyl-pentanoic acid
CID 1854707
(S)-3-Methyl-2-(3-pentyl-ureido)-butyric acid
CID 2026390
(2S)-2-(cyclopropylformamido)-4-methylpentanoic acid
CID 10845686
Gaburedin B
CID 146684676
Gaburedin C
CID 146684677
N-(cyclohexylcarbamoyl)leucine
CID 4208059
2-Isopropyl-1-(methylcarbamoylamino)cyclopropanecarboxylic acid
CID 399301

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(3-methylbutylcarbamoylamino)propanoic acid?
The IUPAC name of 2-cyclopropyl-2-(3-methylbutylcarbamoylamino)propanoic acid (CID 16794049) is 2-cyclopropyl-2-(3-methylbutylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-(3-methylbutylcarbamoylamino)propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-(3-methylbutylcarbamoylamino)propanoic acid is CC(C)CCNC(=O)NC(C)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(3-methylbutylcarbamoylamino)propanoic acid?
The InChIKey is FOLYFEZIFIWHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-8(2)6-7-13-11(17)14-12(3,10(15)16)9-4-5-9/h8-9H,4-7H2,1-3H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-cyclopropyl-2-(3-methylbutylcarbamoylamino)propanoic acid?
2-cyclopropyl-2-(3-methylbutylcarbamoylamino)propanoic acid has a molecular weight of 242.32 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(3-methylbutylcarbamoylamino)propanoic acid is sourced from PubChem (CID 16794049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).