[1-[[2-[[(2S)-3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]-2-methylpropyl]boronic acid

C23H29BClN3O6 — CID 176661782

IUPAC[1-[[2-[[(2S)-3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]-2-methylpropyl]boronic acid
SMILESCC(C)C(NC(=O)CNC(=O)[C@H](Cc1ccccc1Cl)NC(=O)OCc1ccccc1)B(O)O
InChIInChI=1S/C23H29BClN3O6/c1-15(2)21(24(32)33)28-20(29)13-26-22(30)19(12-17-10-6-7-11-18(17)25)27-23(31)34-14-16-8-4-3-5-9-16/h3-11,15,19,21,32-33H,12-14H2,1-2H3,(H,26,30)(H,27,31)(H,28,29)/t19-,21?/m0/s1
InChIKeyUHWLSJKDMBXKCI-ZQRQZVKFSA-N
MW489.77 g/mol
LogP1.45
Rot. Bonds11

About [1-[[2-[[(2S)-3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]-2-methylpropyl]boronic acid

[1-[[2-[[(2S)-3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]-2-methylpropyl]boronic acid (PubChem CID 176661782) has the molecular formula C23H29BClN3O6 and a molecular weight of 489.77 g/mol. Its IUPAC name is [1-[[2-[[(2S)-3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]-2-methylpropyl]boronic acid.

Molecular Properties

Compound Name[1-[[2-[[(2S)-3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]-2-methylpropyl]boronic acid
PubChem CID176661782
Molecular FormulaC23H29BClN3O6
Molecular Weight489.77 g/mol
Exact Mass489.18
IUPAC Name[1-[[2-[[(2S)-3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]-2-methylpropyl]boronic acid
SMILESCC(C)C(NC(=O)CNC(=O)[C@H](Cc1ccccc1Cl)NC(=O)OCc1ccccc1)B(O)O
InChIInChI=1S/C23H29BClN3O6/c1-15(2)21(24(32)33)28-20(29)13-26-22(30)19(12-17-10-6-7-11-18(17)25)27-23(31)34-14-16-8-4-3-5-9-16/h3-11,15,19,21,32-33H,12-14H2,1-2H3,(H,26,30)(H,27,31)(H,28,29)/t19-,21?/m0/s1
InChIKeyUHWLSJKDMBXKCI-ZQRQZVKFSA-N
XLogP1.45
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.77
LogP ≤ 51.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-methyl-1-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propyl]boronic acid
CID 176661845
[(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropyl]boronic acid
CID 176661791
methyl 2-[[2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate
CID 91557425
[(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-[(4-chlorophenyl)methoxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid
CID 176661750
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
benzyl N-[(2S)-1-[(2-chlorophenyl)methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24537097
[[2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino] benzoate
CID 16760356
(2S)-2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 101112207
(2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
CID 14694143
2,4-bis(2,6-dichlorophenyl)-3-oxopentanedioic acid;2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid
CID 67631300
benzyl N-[(2S)-1-[[2-[[(2S)-1-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 131714621

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[[(2S)-3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]-2-methylpropyl]boronic acid?
The IUPAC name of [1-[[2-[[(2S)-3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]-2-methylpropyl]boronic acid (CID 176661782) is [1-[[2-[[(2S)-3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]-2-methylpropyl]boronic acid.
What is the SMILES notation for [1-[[2-[[(2S)-3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]-2-methylpropyl]boronic acid?
The canonical SMILES for [1-[[2-[[(2S)-3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]-2-methylpropyl]boronic acid is CC(C)C(NC(=O)CNC(=O)[C@H](Cc1ccccc1Cl)NC(=O)OCc1ccccc1)B(O)O.
What is the InChIKey of [1-[[2-[[(2S)-3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]-2-methylpropyl]boronic acid?
The InChIKey is UHWLSJKDMBXKCI-ZQRQZVKFSA-N. The full InChI is InChI=1S/C23H29BClN3O6/c1-15(2)21(24(32)33)28-20(29)13-26-22(30)19(12-17-10-6-7-11-18(17)25)27-23(31)34-14-16-8-4-3-5-9-16/h3-11,15,19,21,32-33H,12-14H2,1-2H3,(H,26,30)(H,27,31)(H,28,29)/t19-,21?/m0/s1.
What are the key properties of [1-[[2-[[(2S)-3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]-2-methylpropyl]boronic acid?
[1-[[2-[[(2S)-3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]-2-methylpropyl]boronic acid has a molecular weight of 489.77 g/mol, XLogP of 1.45, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[[(2S)-3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]-2-methylpropyl]boronic acid is sourced from PubChem (CID 176661782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).