(2S)-3-hydroxy-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]propanoic acid

C10H20N2O5 — CID 65048667

IUPAC(2S)-3-hydroxy-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]propanoic acid
SMILESCOCC(NC(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIInChI=1S/C10H20N2O5/c1-6(2)8(5-17-3)12-10(16)11-7(4-13)9(14)15/h6-8,13H,4-5H2,1-3H3,(H,14,15)(H2,11,12,16)/t7-,8?/m0/s1
InChIKeyMRLJQXRKAPJFNV-JAMMHHFISA-N
MW248.28 g/mol
LogP-0.60
Rot. Bonds7

About (2S)-3-hydroxy-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]propanoic acid

(2S)-3-hydroxy-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]propanoic acid (PubChem CID 65048667) has the molecular formula C10H20N2O5 and a molecular weight of 248.28 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]propanoic acid
PubChem CID65048667
Molecular FormulaC10H20N2O5
Molecular Weight248.28 g/mol
Exact Mass248.14
IUPAC Name(2S)-3-hydroxy-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]propanoic acid
SMILESCOCC(NC(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIInChI=1S/C10H20N2O5/c1-6(2)8(5-17-3)12-10(16)11-7(4-13)9(14)15/h6-8,13H,4-5H2,1-3H3,(H,14,15)(H2,11,12,16)/t7-,8?/m0/s1
InChIKeyMRLJQXRKAPJFNV-JAMMHHFISA-N
XLogP-0.60
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-hydroxy-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]butanoic acid
CID 107828128
(2S)-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]propanoic acid
CID 65048182
3-methoxy-2-(2-methylpentan-3-ylcarbamoylamino)propanoic acid
CID 81085452
(2R)-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-3-methylbutanoic acid
CID 79010313
(2R)-3-hydroxy-2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]propanoic acid
CID 80757457
2-methoxy-3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]propanoic acid
CID 106110258
N-[(2S)-1-methoxy-3-methylbutan-2-yl]acetamide
CID 167034901
N-(1-methoxy-3-methylbutan-2-yl)acetamide
CID 65053654
3-methoxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]propanoic acid
CID 81083929
(2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-hydroxypropanoic acid
CID 106346749
2-(butan-2-ylcarbamoylamino)-3-methoxypropanoic acid
CID 81084433
4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-oxobut-2-enoic acid
CID 77055930

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]propanoic acid (CID 65048667) is (2S)-3-hydroxy-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]propanoic acid is COCC(NC(=O)N[C@@H](CO)C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-hydroxy-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]propanoic acid?
The InChIKey is MRLJQXRKAPJFNV-JAMMHHFISA-N. The full InChI is InChI=1S/C10H20N2O5/c1-6(2)8(5-17-3)12-10(16)11-7(4-13)9(14)15/h6-8,13H,4-5H2,1-3H3,(H,14,15)(H2,11,12,16)/t7-,8?/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]propanoic acid?
(2S)-3-hydroxy-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]propanoic acid has a molecular weight of 248.28 g/mol, XLogP of -0.60, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]propanoic acid is sourced from PubChem (CID 65048667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).