(2S)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid

C9H18N2O5 — CID 107828909

IUPAC(2S)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid
SMILESCC(CO)N(C)C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C9H18N2O5/c1-6(5-13)11(2)9(16)10-7(3-4-12)8(14)15/h6-7,12-13H,3-5H2,1-2H3,(H,10,16)(H,14,15)/t6?,7-/m0/s1
InChIKeyFJKVAOWUZLOEFM-MLWJPKLSSA-N
MW234.25 g/mol
LogP-1.16
Rot. Bonds6

About (2S)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid

(2S)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid (PubChem CID 107828909) has the molecular formula C9H18N2O5 and a molecular weight of 234.25 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid
PubChem CID107828909
Molecular FormulaC9H18N2O5
Molecular Weight234.25 g/mol
Exact Mass234.12
IUPAC Name(2S)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid
SMILESCC(CO)N(C)C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C9H18N2O5/c1-6(5-13)11(2)9(16)10-7(3-4-12)8(14)15/h6-7,12-13H,3-5H2,1-2H3,(H,10,16)(H,14,15)/t6?,7-/m0/s1
InChIKeyFJKVAOWUZLOEFM-MLWJPKLSSA-N
XLogP-1.16
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid with MolForge

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Related Compounds

(2R)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid
CID 107828905
(2R)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]pentanoic acid
CID 107567559
(2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid
CID 107826100
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]pentanoic acid
CID 104553016
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]pentanedioic acid
CID 104553076
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]hexanoic acid
CID 104553020
4-hydroxy-2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]butanoic acid
CID 112662882
(2R)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104910575
(2S)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 104553217
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
CID 113426163
(2R)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]propanoic acid
CID 104553103
4-hydroxy-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid
CID 112662763

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid (CID 107828909) is (2S)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid is CC(CO)N(C)C(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid?
The InChIKey is FJKVAOWUZLOEFM-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H18N2O5/c1-6(5-13)11(2)9(16)10-7(3-4-12)8(14)15/h6-7,12-13H,3-5H2,1-2H3,(H,10,16)(H,14,15)/t6?,7-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid?
(2S)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid has a molecular weight of 234.25 g/mol, XLogP of -1.16, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 107828909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).