(2S)-2-[[hydroxy(methyl)boranyl]amino]-4-methoxy-4-oxobutanoic acid

C6H12BNO5 — CID 59444252

IUPAC(2S)-2-[[hydroxy(methyl)boranyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NB(C)O)C(=O)O
InChIInChI=1S/C6H12BNO5/c1-7(12)8-4(6(10)11)3-5(9)13-2/h4,8,12H,3H2,1-2H3,(H,10,11)/t4-/m0/s1
InChIKeyRMVWYIJPWRQTKP-BYPYZUCNSA-N
MW188.98 g/mol
LogP-1.30
Rot. Bonds5

About (2S)-2-[[hydroxy(methyl)boranyl]amino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[[hydroxy(methyl)boranyl]amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 59444252) has the molecular formula C6H12BNO5 and a molecular weight of 188.98 g/mol. Its IUPAC name is (2S)-2-[[hydroxy(methyl)boranyl]amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[hydroxy(methyl)boranyl]amino]-4-methoxy-4-oxobutanoic acid
PubChem CID59444252
Molecular FormulaC6H12BNO5
Molecular Weight188.98 g/mol
Exact Mass189.08
IUPAC Name(2S)-2-[[hydroxy(methyl)boranyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NB(C)O)C(=O)O
InChIInChI=1S/C6H12BNO5/c1-7(12)8-4(6(10)11)3-5(9)13-2/h4,8,12H,3H2,1-2H3,(H,10,11)/t4-/m0/s1
InChIKeyRMVWYIJPWRQTKP-BYPYZUCNSA-N
XLogP-1.30
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.98
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2S)-2-[[hydroxy(methyl)boranyl]amino]-4-methoxy-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-amino-2-[[hydroxy(methyl)boranyl]amino]propanoic acid
CID 59902605
(2R)-4-methoxy-2-methyl-4-oxobutanoic acid
CID 6398856
4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid
CID 76989109
(2S)-4-methoxy-4-oxo-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 63307314
(2S)-2-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307482
(2S)-2-[(2-cyclopropylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63306811
(2S)-4-methoxy-4-oxo-2-(pyridin-4-ylamino)butanoic acid
CID 119091878
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
(2S)-4-methoxy-4-oxo-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid
CID 66476655
(2S)-4-methoxy-2-[(2-methoxy-2-methylpropanoyl)amino]-4-oxobutanoic acid
CID 103018649
2-(hexylamino)-4-methoxy-4-oxobutanoic acid
CID 71332238
(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-4-oxobutanoic acid
CID 63305115

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[hydroxy(methyl)boranyl]amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[hydroxy(methyl)boranyl]amino]-4-methoxy-4-oxobutanoic acid (CID 59444252) is (2S)-2-[[hydroxy(methyl)boranyl]amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[hydroxy(methyl)boranyl]amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[hydroxy(methyl)boranyl]amino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NB(C)O)C(=O)O.
What is the InChIKey of (2S)-2-[[hydroxy(methyl)boranyl]amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is RMVWYIJPWRQTKP-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H12BNO5/c1-7(12)8-4(6(10)11)3-5(9)13-2/h4,8,12H,3H2,1-2H3,(H,10,11)/t4-/m0/s1.
What are the key properties of (2S)-2-[[hydroxy(methyl)boranyl]amino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[[hydroxy(methyl)boranyl]amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 188.98 g/mol, XLogP of -1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[hydroxy(methyl)boranyl]amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 59444252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).