3-methyl-2-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]butanoic acid

C10H19N3O4 — CID 43468682

IUPAC3-methyl-2-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]butanoic acid
SMILESCNC(=O)NC(=O)CCNC(C(=O)O)C(C)C
InChIInChI=1S/C10H19N3O4/c1-6(2)8(9(15)16)12-5-4-7(14)13-10(17)11-3/h6,8,12H,4-5H2,1-3H3,(H,15,16)(H2,11,13,14,17)
InChIKeyVCXHKCTWMZANNS-UHFFFAOYSA-N
MW245.28 g/mol
LogP-0.47
Rot. Bonds6

About 3-methyl-2-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]butanoic acid

3-methyl-2-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]butanoic acid (PubChem CID 43468682) has the molecular formula C10H19N3O4 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-methyl-2-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]butanoic acid
PubChem CID43468682
Molecular FormulaC10H19N3O4
Molecular Weight245.28 g/mol
Exact Mass245.14
IUPAC Name3-methyl-2-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]butanoic acid
SMILESCNC(=O)NC(=O)CCNC(C(=O)O)C(C)C
InChIInChI=1S/C10H19N3O4/c1-6(2)8(9(15)16)12-5-4-7(14)13-10(17)11-3/h6,8,12H,4-5H2,1-3H3,(H,15,16)(H2,11,13,14,17)
InChIKeyVCXHKCTWMZANNS-UHFFFAOYSA-N
XLogP-0.47
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]propanoic acid
CID 43466326
(2S)-2-(2-aminoethylamino)-3-methylbutanoic acid
CID 45082351
(2S)-3-methyl-2-[3-(methylamino)propylcarbamoylamino]butanoic acid
CID 61404306
(2S)-2-[3-(methylcarbamoylamino)-3-oxopropoxy]propanoic acid
CID 104876434
(2S,3S)-3-methyl-2-[[3-oxo-3-(phenylcarbamoylamino)propyl]amino]pentanoic acid
CID 122100242
3-methyl-2-(3-oxopropylamino)butanoic acid
CID 59132005
2-methyl-3-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylpropanoic acid
CID 64916668
N-(methylcarbamoyl)butanamide
CID 12936929
(2S)-2-(2-cyanoethylamino)-3-methylbutanoic acid
CID 11665476
2-(2-ethoxyethylamino)-3-methylbutanoic acid
CID 43468734
3-[ethyl-[3-(methylcarbamoylamino)-3-oxopropyl]amino]-2-methylpropanoic acid
CID 55123155
(2S)-2-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoic acid
CID 58703522

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]butanoic acid (CID 43468682) is 3-methyl-2-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]butanoic acid is CNC(=O)NC(=O)CCNC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]butanoic acid?
The InChIKey is VCXHKCTWMZANNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O4/c1-6(2)8(9(15)16)12-5-4-7(14)13-10(17)11-3/h6,8,12H,4-5H2,1-3H3,(H,15,16)(H2,11,13,14,17).
What are the key properties of 3-methyl-2-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]butanoic acid?
3-methyl-2-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]butanoic acid has a molecular weight of 245.28 g/mol, XLogP of -0.47, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]butanoic acid is sourced from PubChem (CID 43468682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).