(2S)-3-amino-2-[[hydroxy(methyl)boranyl]amino]propanoic acid

C4H11BN2O3 — CID 59902605

IUPAC(2S)-3-amino-2-[[hydroxy(methyl)boranyl]amino]propanoic acid
SMILESCB(O)N[C@@H](CN)C(=O)O
InChIInChI=1S/C4H11BN2O3/c1-5(10)7-3(2-6)4(8)9/h3,7,10H,2,6H2,1H3,(H,8,9)/t3-/m0/s1
InChIKeyWBAQKQNEJHWCEU-VKHMYHEASA-N
MW145.96 g/mol
LogP-1.90
Rot. Bonds4

About (2S)-3-amino-2-[[hydroxy(methyl)boranyl]amino]propanoic acid

(2S)-3-amino-2-[[hydroxy(methyl)boranyl]amino]propanoic acid (PubChem CID 59902605) has the molecular formula C4H11BN2O3 and a molecular weight of 145.96 g/mol. Its IUPAC name is (2S)-3-amino-2-[[hydroxy(methyl)boranyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-amino-2-[[hydroxy(methyl)boranyl]amino]propanoic acid
PubChem CID59902605
Molecular FormulaC4H11BN2O3
Molecular Weight145.96 g/mol
Exact Mass146.09
IUPAC Name(2S)-3-amino-2-[[hydroxy(methyl)boranyl]amino]propanoic acid
SMILESCB(O)N[C@@H](CN)C(=O)O
InChIInChI=1S/C4H11BN2O3/c1-5(10)7-3(2-6)4(8)9/h3,7,10H,2,6H2,1H3,(H,8,9)/t3-/m0/s1
InChIKeyWBAQKQNEJHWCEU-VKHMYHEASA-N
XLogP-1.90
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.96
LogP ≤ 5-1.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-3-amino-2-[[hydroxy(methyl)boranyl]amino]propanoic 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)-2-[[hydroxy(methyl)boranyl]amino]-4-methoxy-4-oxobutanoic acid
CID 59444252
3-amino-2-(prop-1-en-2-ylamino)propanoic acid
CID 135150363
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
3-amino-2-(propoxycarbonylamino)propanoic acid
CID 54022488
(2R)-2-(boronoamino)-3-sulfanylpropanoic acid
CID 140750018
3-amino-2-methylpropanoic acid;(2S)-2-(methylamino)butanedioic acid
CID 90177526
3-amino-N-methyl-2-(methylamino)propanamide;2,3-bis(methylamino)propanoic acid;N-methyl-2,3-bis(methylamino)propanamide
CID 162000379
3-amino-2-(hexadecanoylamino)propanoic acid
CID 155315524
3-amino-2-methylpropanamide;3-amino-2-methylpropanoic acid
CID 161117685
2-[2-(aminomethyl)butanoylamino]-4-methylpentanoic acid
CID 65227373
(2R)-2-[2-(aminomethyl)pentanoylamino]-3-hydroxypropanoic acid
CID 80750422
4-(aminomethyl)-2-methylhexanoic acid
CID 177106642

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[[hydroxy(methyl)boranyl]amino]propanoic acid?
The IUPAC name of (2S)-3-amino-2-[[hydroxy(methyl)boranyl]amino]propanoic acid (CID 59902605) is (2S)-3-amino-2-[[hydroxy(methyl)boranyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-amino-2-[[hydroxy(methyl)boranyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-amino-2-[[hydroxy(methyl)boranyl]amino]propanoic acid is CB(O)N[C@@H](CN)C(=O)O.
What is the InChIKey of (2S)-3-amino-2-[[hydroxy(methyl)boranyl]amino]propanoic acid?
The InChIKey is WBAQKQNEJHWCEU-VKHMYHEASA-N. The full InChI is InChI=1S/C4H11BN2O3/c1-5(10)7-3(2-6)4(8)9/h3,7,10H,2,6H2,1H3,(H,8,9)/t3-/m0/s1.
What are the key properties of (2S)-3-amino-2-[[hydroxy(methyl)boranyl]amino]propanoic acid?
(2S)-3-amino-2-[[hydroxy(methyl)boranyl]amino]propanoic acid has a molecular weight of 145.96 g/mol, XLogP of -1.90, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-[[hydroxy(methyl)boranyl]amino]propanoic acid is sourced from PubChem (CID 59902605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).