[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]methylboronic acid

C13H19BN2O4 — CID 176980947

IUPAC[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]methylboronic acid
SMILESCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCB(O)O
InChIInChI=1S/C13H19BN2O4/c1-2-12(17)16-11(13(18)15-9-14(19)20)8-10-6-4-3-5-7-10/h3-7,11,19-20H,2,8-9H2,1H3,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKeyJDLDTCGTTSTNIY-NSHDSACASA-N
MW278.12 g/mol
LogP-0.75
Rot. Bonds7

About [[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]methylboronic acid

[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]methylboronic acid (PubChem CID 176980947) has the molecular formula C13H19BN2O4 and a molecular weight of 278.12 g/mol. Its IUPAC name is [[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]methylboronic acid.

Molecular Properties

Compound Name[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]methylboronic acid
PubChem CID176980947
Molecular FormulaC13H19BN2O4
Molecular Weight278.12 g/mol
Exact Mass278.14
IUPAC Name[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]methylboronic acid
SMILESCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCB(O)O
InChIInChI=1S/C13H19BN2O4/c1-2-12(17)16-11(13(18)15-9-14(19)20)8-10-6-4-3-5-7-10/h3-7,11,19-20H,2,8-9H2,1H3,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKeyJDLDTCGTTSTNIY-NSHDSACASA-N
XLogP-0.75
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.12
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]methylboronic 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

2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid
CID 11265903
ethane;[[2-[[2-[2-[[2-(ethylamino)acetyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]methylboronic acid
CID 176980050
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid
CID 11451475
N-(1-hydrazinyl-1-oxo-3-phenylpropan-2-yl)propanamide
CID 4268964
N-[(2S)-3-oxo-1-phenylpentan-2-yl]propanamide
CID 67616558
[[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methylboronic acid;1-methyl-4-phenylbenzene;propane
CID 144699235
N-(3,3-diphenylpropyl)-3-phenyl-2-[(2-phenylacetyl)amino]propanamide
CID 42696967
N-[(2R)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]propanamide
CID 134192634
(2S)-N-ethyl-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-phenylpropanamide
CID 135192567
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
(2R)-2-[(2-acetamidoacetyl)amino]-N-benzyl-3-phenylpropanamide
CID 101192058
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 42706052

Frequently Asked Questions

What is the IUPAC name of [[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]methylboronic acid?
The IUPAC name of [[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]methylboronic acid (CID 176980947) is [[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]methylboronic acid.
What is the SMILES notation for [[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]methylboronic acid?
The canonical SMILES for [[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]methylboronic acid is CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCB(O)O.
What is the InChIKey of [[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]methylboronic acid?
The InChIKey is JDLDTCGTTSTNIY-NSHDSACASA-N. The full InChI is InChI=1S/C13H19BN2O4/c1-2-12(17)16-11(13(18)15-9-14(19)20)8-10-6-4-3-5-7-10/h3-7,11,19-20H,2,8-9H2,1H3,(H,15,18)(H,16,17)/t11-/m0/s1.
What are the key properties of [[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]methylboronic acid?
[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]methylboronic acid has a molecular weight of 278.12 g/mol, XLogP of -0.75, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]methylboronic acid is sourced from PubChem (CID 176980947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).