3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid

C11H22N2O4 — CID 104553125

IUPAC3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)NC(=O)N(C)C(C)CO
InChIInChI=1S/C11H22N2O4/c1-7(2)9(5-10(15)16)12-11(17)13(4)8(3)6-14/h7-9,14H,5-6H2,1-4H3,(H,12,17)(H,15,16)
InChIKeyBWRSUTCDMABEDY-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.51
Rot. Bonds6

About 3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid

3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid (PubChem CID 104553125) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid
PubChem CID104553125
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)NC(=O)N(C)C(C)CO
InChIInChI=1S/C11H22N2O4/c1-7(2)9(5-10(15)16)12-11(17)13(4)8(3)6-14/h7-9,14H,5-6H2,1-4H3,(H,12,17)(H,15,16)
InChIKeyBWRSUTCDMABEDY-UHFFFAOYSA-N
XLogP0.51
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]propanoic acid
CID 104553103
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]pentanedioic acid
CID 104553076
(2S)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid
CID 107828909
(2R)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]pentanoic acid
CID 107567559
(2S)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 104553217
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]pentanoic acid
CID 104553016
(2R)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid
CID 107828905
3-(dimethylaminocarbamoylamino)-4-methylpentanoic acid
CID 83019637
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]hexanoic acid
CID 104553020
3-acetamido-4-methylpentanoic acid
CID 22460001
4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid
CID 104553040
(2R)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104910575

Frequently Asked Questions

What is the IUPAC name of 3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid (CID 104553125) is 3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid is CC(C)C(CC(=O)O)NC(=O)N(C)C(C)CO.
What is the InChIKey of 3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid?
The InChIKey is BWRSUTCDMABEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-7(2)9(5-10(15)16)12-11(17)13(4)8(3)6-14/h7-9,14H,5-6H2,1-4H3,(H,12,17)(H,15,16).
What are the key properties of 3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid?
3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid has a molecular weight of 246.31 g/mol, XLogP of 0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 104553125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).