[(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid

C19H30BN3O5 — CID 10271738

IUPAC[(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)B(O)O
InChIInChI=1S/C19H30BN3O5/c1-14(2)12-17(20(26)27)22-18(24)16(13-15-6-4-3-5-7-15)21-19(25)23-8-10-28-11-9-23/h3-7,14,16-17,26-27H,8-13H2,1-2H3,(H,21,25)(H,22,24)/t16-,17-/m0/s1
InChIKeyVPRXWXBTAPCWAC-IRXDYDNUSA-N
MW391.28 g/mol
LogP0.18
Rot. Bonds8

About [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid (PubChem CID 10271738) has the molecular formula C19H30BN3O5 and a molecular weight of 391.28 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid
PubChem CID10271738
Molecular FormulaC19H30BN3O5
Molecular Weight391.28 g/mol
Exact Mass391.23
IUPAC Name[(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)B(O)O
InChIInChI=1S/C19H30BN3O5/c1-14(2)12-17(20(26)27)22-18(24)16(13-15-6-4-3-5-7-15)21-19(25)23-8-10-28-11-9-23/h3-7,14,16-17,26-27H,8-13H2,1-2H3,(H,21,25)(H,22,24)/t16-,17-/m0/s1
InChIKeyVPRXWXBTAPCWAC-IRXDYDNUSA-N
XLogP0.18
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.28
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid (CID 10271738) is [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid?
The InChIKey is VPRXWXBTAPCWAC-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H30BN3O5/c1-14(2)12-17(20(26)27)22-18(24)16(13-15-6-4-3-5-7-15)21-19(25)23-8-10-28-11-9-23/h3-7,14,16-17,26-27H,8-13H2,1-2H3,(H,21,25)(H,22,24)/t16-,17-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid has a molecular weight of 391.28 g/mol, XLogP of 0.18, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 10271738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).