[(1R)-3-methyl-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoyl]amino]butyl]boronic acid

C16H29BN4O5 — CID 143011368

IUPAC[(1R)-3-methyl-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cn1cccn1)NC(=O)OC(C)(C)C)B(O)O
InChIInChI=1S/C16H29BN4O5/c1-11(2)9-13(17(24)25)20-14(22)12(10-21-8-6-7-18-21)19-15(23)26-16(3,4)5/h6-8,11-13,24-25H,9-10H2,1-5H3,(H,19,23)(H,20,22)/t12-,13-/m0/s1
InChIKeyBNVJFVGMJIAASC-STQMWFEESA-N
MW368.24 g/mol
LogP0.32
Rot. Bonds8

About [(1R)-3-methyl-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoyl]amino]butyl]boronic acid (PubChem CID 143011368) has the molecular formula C16H29BN4O5 and a molecular weight of 368.24 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoyl]amino]butyl]boronic acid
PubChem CID143011368
Molecular FormulaC16H29BN4O5
Molecular Weight368.24 g/mol
Exact Mass368.22
IUPAC Name[(1R)-3-methyl-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cn1cccn1)NC(=O)OC(C)(C)C)B(O)O
InChIInChI=1S/C16H29BN4O5/c1-11(2)9-13(17(24)25)20-14(22)12(10-21-8-6-7-18-21)19-15(23)26-16(3,4)5/h6-8,11-13,24-25H,9-10H2,1-5H3,(H,19,23)(H,20,22)/t12-,13-/m0/s1
InChIKeyBNVJFVGMJIAASC-STQMWFEESA-N
XLogP0.32
TPSA125.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-methyl-5-oxoheptan-4-yl)carbamate
CID 123558492
tert-butyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 23388437
tert-butyl N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7038768
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl] 3-methyl-2-propan-2-ylbutanoate
CID 174639257
tert-butyl N-[(2S)-1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 101493965
tert-butyl N-[1-(triazol-1-yl)propan-2-yl]carbamate
CID 155209398
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 129449929
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
benzyl N-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
CID 175450786
(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446073

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-methyl-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoyl]amino]butyl]boronic acid (CID 143011368) is [(1R)-3-methyl-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cn1cccn1)NC(=O)OC(C)(C)C)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoyl]amino]butyl]boronic acid?
The InChIKey is BNVJFVGMJIAASC-STQMWFEESA-N. The full InChI is InChI=1S/C16H29BN4O5/c1-11(2)9-13(17(24)25)20-14(22)12(10-21-8-6-7-18-21)19-15(23)26-16(3,4)5/h6-8,11-13,24-25H,9-10H2,1-5H3,(H,19,23)(H,20,22)/t12-,13-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoyl]amino]butyl]boronic acid has a molecular weight of 368.24 g/mol, XLogP of 0.32, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 143011368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).