[4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]phenyl]boronic acid

C21H33BN2O7 — CID 168938853

IUPAC[4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]phenyl]boronic acid
SMILESCOC(=O)[C@H](Cc1ccc(B(O)O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H33BN2O7/c1-13(2)11-16(24-20(27)31-21(3,4)5)18(25)23-17(19(26)30-6)12-14-7-9-15(10-8-14)22(28)29/h7-10,13,16-17,28-29H,11-12H2,1-6H3,(H,23,25)(H,24,27)/t16-,17-/m0/s1
InChIKeyKMRYVJIPTYVEMT-IRXDYDNUSA-N
MW436.31 g/mol
LogP0.51
Rot. Bonds9

About [4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]phenyl]boronic acid

[4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]phenyl]boronic acid (PubChem CID 168938853) has the molecular formula C21H33BN2O7 and a molecular weight of 436.31 g/mol. Its IUPAC name is [4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]phenyl]boronic acid
PubChem CID168938853
Molecular FormulaC21H33BN2O7
Molecular Weight436.31 g/mol
Exact Mass436.24
IUPAC Name[4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]phenyl]boronic acid
SMILESCOC(=O)[C@H](Cc1ccc(B(O)O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H33BN2O7/c1-13(2)11-16(24-20(27)31-21(3,4)5)18(25)23-17(19(26)30-6)12-14-7-9-15(10-8-14)22(28)29/h7-10,13,16-17,28-29H,11-12H2,1-6H3,(H,23,25)(H,24,27)/t16-,17-/m0/s1
InChIKeyKMRYVJIPTYVEMT-IRXDYDNUSA-N
XLogP0.51
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 50.51
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

methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid
CID 165413551
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]pentanoate
CID 90105650
methyl (2S)-2-[[(2S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoate
CID 138478582
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
(4R)-4-[[(2R)-4-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 73354646
methyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
CID 177315859
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
tert-butyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 40793871
tert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15030956

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]phenyl]boronic acid?
The IUPAC name of [4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]phenyl]boronic acid (CID 168938853) is [4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]phenyl]boronic acid?
The canonical SMILES for [4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]phenyl]boronic acid is COC(=O)[C@H](Cc1ccc(B(O)O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of [4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]phenyl]boronic acid?
The InChIKey is KMRYVJIPTYVEMT-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H33BN2O7/c1-13(2)11-16(24-20(27)31-21(3,4)5)18(25)23-17(19(26)30-6)12-14-7-9-15(10-8-14)22(28)29/h7-10,13,16-17,28-29H,11-12H2,1-6H3,(H,23,25)(H,24,27)/t16-,17-/m0/s1.
What are the key properties of [4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]phenyl]boronic acid?
[4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]phenyl]boronic acid has a molecular weight of 436.31 g/mol, XLogP of 0.51, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]phenyl]boronic acid is sourced from PubChem (CID 168938853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).