[(1R)-1-[[(2S)-2-(cyclopentanecarbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid

C20H31BN2O4 — CID 127032450

IUPAC[(1R)-1-[[(2S)-2-(cyclopentanecarbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1)B(O)O
InChIInChI=1S/C20H31BN2O4/c1-14(2)12-18(21(26)27)23-20(25)17(13-15-8-4-3-5-9-15)22-19(24)16-10-6-7-11-16/h3-5,8-9,14,16-18,26-27H,6-7,10-13H2,1-2H3,(H,22,24)(H,23,25)/t17-,18-/m0/s1
InChIKeyHSLNJWMBARSHCF-ROUUACIJSA-N
MW374.29 g/mol
LogP1.45
Rot. Bonds9

About [(1R)-1-[[(2S)-2-(cyclopentanecarbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-2-(cyclopentanecarbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 127032450) has the molecular formula C20H31BN2O4 and a molecular weight of 374.29 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-(cyclopentanecarbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-(cyclopentanecarbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID127032450
Molecular FormulaC20H31BN2O4
Molecular Weight374.29 g/mol
Exact Mass374.24
IUPAC Name[(1R)-1-[[(2S)-2-(cyclopentanecarbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1)B(O)O
InChIInChI=1S/C20H31BN2O4/c1-14(2)12-18(21(26)27)23-20(25)17(13-15-8-4-3-5-9-15)22-19(24)16-10-6-7-11-16/h3-5,8-9,14,16-18,26-27H,6-7,10-13H2,1-2H3,(H,22,24)(H,23,25)/t17-,18-/m0/s1
InChIKeyHSLNJWMBARSHCF-ROUUACIJSA-N
XLogP1.45
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-(cyclopentanecarbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-(cyclopentanecarbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid (CID 127032450) is [(1R)-1-[[(2S)-2-(cyclopentanecarbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-(cyclopentanecarbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-(cyclopentanecarbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-(cyclopentanecarbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is HSLNJWMBARSHCF-ROUUACIJSA-N. The full InChI is InChI=1S/C20H31BN2O4/c1-14(2)12-18(21(26)27)23-20(25)17(13-15-8-4-3-5-9-15)22-19(24)16-10-6-7-11-16/h3-5,8-9,14,16-18,26-27H,6-7,10-13H2,1-2H3,(H,22,24)(H,23,25)/t17-,18-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-(cyclopentanecarbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-2-(cyclopentanecarbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 374.29 g/mol, XLogP of 1.45, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-(cyclopentanecarbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 127032450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).