methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate

C24H30BNO6 — CID 168880515

IUPACmethyl (2S)-2-(phenylmethoxycarbonylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H30BNO6/c1-23(2)24(3,4)32-25(31-23)19-13-9-12-18(14-19)15-20(21(27)29-5)26-22(28)30-16-17-10-7-6-8-11-17/h6-14,20H,15-16H2,1-5H3,(H,26,28)/t20-/m0/s1
InChIKeyDNWWLTQGVPODHW-FQEVSTJZSA-N
MW439.32 g/mol
LogP3.00
Rot. Bonds7

About methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate

methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate (PubChem CID 168880515) has the molecular formula C24H30BNO6 and a molecular weight of 439.32 g/mol. Its IUPAC name is methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(phenylmethoxycarbonylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
PubChem CID168880515
Molecular FormulaC24H30BNO6
Molecular Weight439.32 g/mol
Exact Mass439.22
IUPAC Namemethyl (2S)-2-(phenylmethoxycarbonylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H30BNO6/c1-23(2)24(3,4)32-25(31-23)19-13-9-12-18(14-19)15-20(21(27)29-5)26-22(28)30-16-17-10-7-6-8-11-17/h6-14,20H,15-16H2,1-5H3,(H,26,28)/t20-/m0/s1
InChIKeyDNWWLTQGVPODHW-FQEVSTJZSA-N
XLogP3.00
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 70805856
methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 18736717
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10695066
methyl (2S)-3-(4-bromo-3-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 11596601
benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl]carbamate
CID 170813729
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate (CID 168880515) is methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate is COC(=O)[C@H](Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?
The InChIKey is DNWWLTQGVPODHW-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30BNO6/c1-23(2)24(3,4)32-25(31-23)19-13-9-12-18(14-19)15-20(21(27)29-5)26-22(28)30-16-17-10-7-6-8-11-17/h6-14,20H,15-16H2,1-5H3,(H,26,28)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?
methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate has a molecular weight of 439.32 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate is sourced from PubChem (CID 168880515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).