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

C26H35BClN3O6 — CID 176661791

IUPAC[(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropyl]boronic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)OCc1ccccc1)C(C)C)B(O)O
InChIInChI=1S/C26H35BClN3O6/c1-16(2)22(25(33)31-23(17(3)4)27(35)36)30-24(32)21(14-19-11-8-12-20(28)13-19)29-26(34)37-15-18-9-6-5-7-10-18/h5-13,16-17,21-23,35-36H,14-15H2,1-4H3,(H,29,34)(H,30,32)(H,31,33)/t21-,22-,23-/m0/s1
InChIKeyAEPHVEYKSFKWQI-VABKMULXSA-N
MW531.85 g/mol
LogP2.47
Rot. Bonds12

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

[(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropyl]boronic acid (PubChem CID 176661791) has the molecular formula C26H35BClN3O6 and a molecular weight of 531.85 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropyl]boronic acid
PubChem CID176661791
Molecular FormulaC26H35BClN3O6
Molecular Weight531.85 g/mol
Exact Mass531.23
IUPAC Name[(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropyl]boronic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)OCc1ccccc1)C(C)C)B(O)O
InChIInChI=1S/C26H35BClN3O6/c1-16(2)22(25(33)31-23(17(3)4)27(35)36)30-24(32)21(14-19-11-8-12-20(28)13-19)29-26(34)37-15-18-9-6-5-7-10-18/h5-13,16-17,21-23,35-36H,14-15H2,1-4H3,(H,29,34)(H,30,32)(H,31,33)/t21-,22-,23-/m0/s1
InChIKeyAEPHVEYKSFKWQI-VABKMULXSA-N
XLogP2.47
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.85
LogP ≤ 52.47
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)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-[(4-chlorophenyl)methoxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid
CID 176661750
3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309203
(2R)-3-methyl-2-[[3-phenyl-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
CID 21149114
[(1R)-2-methyl-1-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propyl]boronic acid
CID 176661845
[1-[[2-[[(2S)-3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]-2-methylpropyl]boronic acid
CID 176661782
[(1R)-1-[[(2S)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(3-chlorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid
CID 176661833
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoic acid
CID 6992485
benzyl N-[(2S)-3-(3-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 155550140
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate
CID 86308261
benzyl N-[(2R)-1-[[(2R)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154094352
benzyl N-[(2S)-1-[[(3S)-1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10369254

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropyl]boronic acid (CID 176661791) is [(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropyl]boronic acid is CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)OCc1ccccc1)C(C)C)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropyl]boronic acid?
The InChIKey is AEPHVEYKSFKWQI-VABKMULXSA-N. The full InChI is InChI=1S/C26H35BClN3O6/c1-16(2)22(25(33)31-23(17(3)4)27(35)36)30-24(32)21(14-19-11-8-12-20(28)13-19)29-26(34)37-15-18-9-6-5-7-10-18/h5-13,16-17,21-23,35-36H,14-15H2,1-4H3,(H,29,34)(H,30,32)(H,31,33)/t21-,22-,23-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropyl]boronic acid?
[(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropyl]boronic acid has a molecular weight of 531.85 g/mol, XLogP of 2.47, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropyl]boronic acid is sourced from PubChem (CID 176661791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).