3-amino-4-[bis(2-methylpropyl)amino]-4-oxobutanoic acid

C12H24N2O3 — CID 64894890

IUPAC3-amino-4-[bis(2-methylpropyl)amino]-4-oxobutanoic acid
SMILESCC(C)CN(CC(C)C)C(=O)C(N)CC(=O)O
InChIInChI=1S/C12H24N2O3/c1-8(2)6-14(7-9(3)4)12(17)10(13)5-11(15)16/h8-10H,5-7,13H2,1-4H3,(H,15,16)
InChIKeyWAALGYWQBMAYGC-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.93
Rot. Bonds7

About 3-amino-4-[bis(2-methylpropyl)amino]-4-oxobutanoic acid

3-amino-4-[bis(2-methylpropyl)amino]-4-oxobutanoic acid (PubChem CID 64894890) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 3-amino-4-[bis(2-methylpropyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[bis(2-methylpropyl)amino]-4-oxobutanoic acid
PubChem CID64894890
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name3-amino-4-[bis(2-methylpropyl)amino]-4-oxobutanoic acid
SMILESCC(C)CN(CC(C)C)C(=O)C(N)CC(=O)O
InChIInChI=1S/C12H24N2O3/c1-8(2)6-14(7-9(3)4)12(17)10(13)5-11(15)16/h8-10H,5-7,13H2,1-4H3,(H,15,16)
InChIKeyWAALGYWQBMAYGC-UHFFFAOYSA-N
XLogP0.93
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Sakacin A
CID 382302
2-(1-Methyl-3-oxopiperazin-2-yl)acetic acid
CID 653824
3-Acetylaminocarnitine
CID 127169
(S)-3-amino-4-oxo-4-(pyrrolidin-1-yl)butanoic acid
CID 11206225
Aspartylvaline
CID 4991131
Val-Asn
CID 7020201
Cairomycin A
CID 133131
Ala-Asp-Gly
CID 13891595
2-[(2-methylpropyl)amino]-3-[N-(2-methylpropyl)carbamoyl]propanoic acid
CID 2957472
Asp-Val
CID 7009616
(3S)-3-amino-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 12968427
(3S)-3-acetamido-4-[[(1S)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 44271474

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[bis(2-methylpropyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[bis(2-methylpropyl)amino]-4-oxobutanoic acid (CID 64894890) is 3-amino-4-[bis(2-methylpropyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[bis(2-methylpropyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[bis(2-methylpropyl)amino]-4-oxobutanoic acid is CC(C)CN(CC(C)C)C(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[bis(2-methylpropyl)amino]-4-oxobutanoic acid?
The InChIKey is WAALGYWQBMAYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-8(2)6-14(7-9(3)4)12(17)10(13)5-11(15)16/h8-10H,5-7,13H2,1-4H3,(H,15,16).
What are the key properties of 3-amino-4-[bis(2-methylpropyl)amino]-4-oxobutanoic acid?
3-amino-4-[bis(2-methylpropyl)amino]-4-oxobutanoic acid has a molecular weight of 244.33 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[bis(2-methylpropyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 64894890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).