bis(3-(2-methylpropanoylamino)propanoic acid);tetrahydrate

C14H34N2O10 — CID 174949925

IUPACbis(3-(2-methylpropanoylamino)propanoic acid);tetrahydrate
SMILESCC(C)C(=O)NCCC(=O)O.CC(C)C(=O)NCCC(=O)O.O.O.O.O
InChIInChI=1S/2C7H13NO3.4H2O/c2*1-5(2)7(11)8-4-3-6(9)10;;;;/h2*5H,3-4H2,1-2H3,(H,8,11)(H,9,10);4*1H2
InChIKeyKIKVFKBUZRSYCY-UHFFFAOYSA-N
MW390.43 g/mol
LogP-2.83
Rot. Bonds8

About bis(3-(2-methylpropanoylamino)propanoic acid);tetrahydrate

bis(3-(2-methylpropanoylamino)propanoic acid);tetrahydrate (PubChem CID 174949925) has the molecular formula C14H34N2O10 and a molecular weight of 390.43 g/mol. Its IUPAC name is bis(3-(2-methylpropanoylamino)propanoic acid);tetrahydrate.

Molecular Properties

Compound Namebis(3-(2-methylpropanoylamino)propanoic acid);tetrahydrate
PubChem CID174949925
Molecular FormulaC14H34N2O10
Molecular Weight390.43 g/mol
Exact Mass390.22
IUPAC Namebis(3-(2-methylpropanoylamino)propanoic acid);tetrahydrate
SMILESCC(C)C(=O)NCCC(=O)O.CC(C)C(=O)NCCC(=O)O.O.O.O.O
InChIInChI=1S/2C7H13NO3.4H2O/c2*1-5(2)7(11)8-4-3-6(9)10;;;;/h2*5H,3-4H2,1-2H3,(H,8,11)(H,9,10);4*1H2
InChIKeyKIKVFKBUZRSYCY-UHFFFAOYSA-N
XLogP-2.83
TPSA258.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 5-2.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(dimethylamino)propanoylamino]propanoic acid
CID 126638716
2-methyl-N-(3-methylbut-3-enyl)propanamide
CID 59532958
3-(2-carboxyethylcarbamoyl)-4-methylpentanoic acid
CID 10353830
3-[[3-[[3-(2-carboxyethylamino)-2-methyl-3-oxopropyl]diazenyl]-2-methylpropanoyl]amino]propanoic acid
CID 123649575
3-[[(2R)-2-(carboxymethylamino)propanoyl]amino]propanoic acid
CID 88998079
3-[2-[[1-(carboxymethylamino)-1-oxopropan-2-yl]disulfanyl]propanoylamino]propanoic acid
CID 130279737
3-[[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 146653249
(3S)-3-amino-4-(2-carboxyethylamino)-4-oxobutanoic acid
CID 7019995
3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]propanoic acid
CID 170549773
N-(2-chloroethyl)-2-methylpropanamide
CID 21034170
2-methyl-N-(2-sulfanylethyl)propanamide
CID 23374889
3-[[(2R)-2,4-dihydroxybutanoyl]amino]propanoic acid
CID 102529377

Frequently Asked Questions

What is the IUPAC name of bis(3-(2-methylpropanoylamino)propanoic acid);tetrahydrate?
The IUPAC name of bis(3-(2-methylpropanoylamino)propanoic acid);tetrahydrate (CID 174949925) is bis(3-(2-methylpropanoylamino)propanoic acid);tetrahydrate.
What is the SMILES notation for bis(3-(2-methylpropanoylamino)propanoic acid);tetrahydrate?
The canonical SMILES for bis(3-(2-methylpropanoylamino)propanoic acid);tetrahydrate is CC(C)C(=O)NCCC(=O)O.CC(C)C(=O)NCCC(=O)O.O.O.O.O.
What is the InChIKey of bis(3-(2-methylpropanoylamino)propanoic acid);tetrahydrate?
The InChIKey is KIKVFKBUZRSYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H13NO3.4H2O/c2*1-5(2)7(11)8-4-3-6(9)10;;;;/h2*5H,3-4H2,1-2H3,(H,8,11)(H,9,10);4*1H2.
What are the key properties of bis(3-(2-methylpropanoylamino)propanoic acid);tetrahydrate?
bis(3-(2-methylpropanoylamino)propanoic acid);tetrahydrate has a molecular weight of 390.43 g/mol, XLogP of -2.83, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(2-methylpropanoylamino)propanoic acid);tetrahydrate is sourced from PubChem (CID 174949925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).