[4-[(2S)-3-methoxy-2-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-oxopropyl]phenyl]boronic acid

C20H29BN2O7 — CID 168938874

IUPAC[4-[(2S)-3-methoxy-2-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-oxopropyl]phenyl]boronic acid
SMILESCOC(=O)[C@H](Cc1ccc(B(O)O)cc1)N1C(=O)C(NC(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C20H29BN2O7/c1-12-10-15(22-19(26)30-20(2,3)4)17(24)23(12)16(18(25)29-5)11-13-6-8-14(9-7-13)21(27)28/h6-9,12,15-16,27-28H,10-11H2,1-5H3,(H,22,26)/t12?,15?,16-/m0/s1
InChIKeyFYRPHKUYLMHPHA-MOQPWLNLSA-N
MW420.27 g/mol
LogP-0.04
Rot. Bonds6

About [4-[(2S)-3-methoxy-2-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-oxopropyl]phenyl]boronic acid

[4-[(2S)-3-methoxy-2-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-oxopropyl]phenyl]boronic acid (PubChem CID 168938874) has the molecular formula C20H29BN2O7 and a molecular weight of 420.27 g/mol. Its IUPAC name is [4-[(2S)-3-methoxy-2-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-oxopropyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(2S)-3-methoxy-2-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-oxopropyl]phenyl]boronic acid
PubChem CID168938874
Molecular FormulaC20H29BN2O7
Molecular Weight420.27 g/mol
Exact Mass420.21
IUPAC Name[4-[(2S)-3-methoxy-2-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-oxopropyl]phenyl]boronic acid
SMILESCOC(=O)[C@H](Cc1ccc(B(O)O)cc1)N1C(=O)C(NC(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C20H29BN2O7/c1-12-10-15(22-19(26)30-20(2,3)4)17(24)23(12)16(18(25)29-5)11-13-6-8-14(9-7-13)21(27)28/h6-9,12,15-16,27-28H,10-11H2,1-5H3,(H,22,26)/t12?,15?,16-/m0/s1
InChIKeyFYRPHKUYLMHPHA-MOQPWLNLSA-N
XLogP-0.04
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(3-amino-5-methyl-2-oxopyrrolidin-1-yl)-3-phenylpropanoate
CID 145173321
3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid
CID 165413551
[4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]phenyl]boronic acid
CID 168938853
[4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 68733520
[6-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-pyridinyl]boronic acid
CID 123302805
methyl 4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]pentanoate
CID 611542
ethyl 2-[5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
CID 70379798
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868936
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
methyl 2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 14284326
tert-butyl N-[(3S)-1-[2-(methoxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868947
2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]oxy-3-phenylpropanoic acid
CID 18951366

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-methoxy-2-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-oxopropyl]phenyl]boronic acid?
The IUPAC name of [4-[(2S)-3-methoxy-2-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-oxopropyl]phenyl]boronic acid (CID 168938874) is [4-[(2S)-3-methoxy-2-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-oxopropyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(2S)-3-methoxy-2-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-oxopropyl]phenyl]boronic acid?
The canonical SMILES for [4-[(2S)-3-methoxy-2-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-oxopropyl]phenyl]boronic acid is COC(=O)[C@H](Cc1ccc(B(O)O)cc1)N1C(=O)C(NC(=O)OC(C)(C)C)CC1C.
What is the InChIKey of [4-[(2S)-3-methoxy-2-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-oxopropyl]phenyl]boronic acid?
The InChIKey is FYRPHKUYLMHPHA-MOQPWLNLSA-N. The full InChI is InChI=1S/C20H29BN2O7/c1-12-10-15(22-19(26)30-20(2,3)4)17(24)23(12)16(18(25)29-5)11-13-6-8-14(9-7-13)21(27)28/h6-9,12,15-16,27-28H,10-11H2,1-5H3,(H,22,26)/t12?,15?,16-/m0/s1.
What are the key properties of [4-[(2S)-3-methoxy-2-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-oxopropyl]phenyl]boronic acid?
[4-[(2S)-3-methoxy-2-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-oxopropyl]phenyl]boronic acid has a molecular weight of 420.27 g/mol, XLogP of -0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-methoxy-2-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-oxopropyl]phenyl]boronic acid is sourced from PubChem (CID 168938874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).