4-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid

C13H24N2O5 — CID 114950925

IUPAC4-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)N(C)CC1(O)CCOCC1)CC(=O)O
InChIInChI=1S/C13H24N2O5/c1-10(7-11(16)17)8-14-12(18)15(2)9-13(19)3-5-20-6-4-13/h10,19H,3-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyJWMCVHFGVVPANM-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.28
Rot. Bonds6

About 4-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid

4-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid (PubChem CID 114950925) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is 4-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
PubChem CID114950925
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name4-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)N(C)CC1(O)CCOCC1)CC(=O)O
InChIInChI=1S/C13H24N2O5/c1-10(7-11(16)17)8-14-12(18)15(2)9-13(19)3-5-20-6-4-13/h10,19H,3-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyJWMCVHFGVVPANM-UHFFFAOYSA-N
XLogP0.28
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid
CID 114950946
2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 114950952
(2R)-2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 104985558
3-methyl-4-[[methyl(2-methylpropyl)carbamoyl]amino]butanoic acid
CID 81069762
2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 114950907
3-amino-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
CID 114951120
2-[[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]methyl]-2-methylbutanoic acid
CID 114950933
3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]amino]butanoic acid
CID 81068960
2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpropanamide
CID 114949096
(2S)-2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]hexanoic acid
CID 107146646
3-methyl-4-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]butanoic acid
CID 81069981
4-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid
CID 81069071

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 4-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid (CID 114950925) is 4-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid is CC(CNC(=O)N(C)CC1(O)CCOCC1)CC(=O)O.
What is the InChIKey of 4-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The InChIKey is JWMCVHFGVVPANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-10(7-11(16)17)8-14-12(18)15(2)9-13(19)3-5-20-6-4-13/h10,19H,3-9H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 4-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
4-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid has a molecular weight of 288.34 g/mol, XLogP of 0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 114950925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).