(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid

C21H32BNO6 — CID 66961775

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
SMILESCC(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C21H32BNO6/c1-13(16(17(24)25)23-18(26)27-19(2,3)4)14-9-11-15(12-10-14)22-28-20(5,6)21(7,8)29-22/h9-13,16H,1-8H3,(H,23,26)(H,24,25)/t13?,16-/m0/s1
InChIKeyCJCBTAVKWKUHQG-VYIIXAMBSA-N
MW405.30 g/mol
LogP3.07
Rot. Bonds5

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid (PubChem CID 66961775) has the molecular formula C21H32BNO6 and a molecular weight of 405.30 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
PubChem CID66961775
Molecular FormulaC21H32BNO6
Molecular Weight405.30 g/mol
Exact Mass405.23
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
SMILESCC(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C21H32BNO6/c1-13(16(17(24)25)23-18(26)27-19(2,3)4)14-9-11-15(12-10-14)22-28-20(5,6)21(7,8)29-22/h9-13,16H,1-8H3,(H,23,26)(H,24,25)/t13?,16-/m0/s1
InChIKeyCJCBTAVKWKUHQG-VYIIXAMBSA-N
XLogP3.07
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid
CID 158338222
tert-butyl N-[(2R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]carbamate
CID 123965004
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
CID 67536316
methyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 140611419
tert-butyl N-[1-hydroxy-1-methoxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 170616298
tert-butyl N-[(2S)-1-oxo-1-(propan-2-ylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 140898727
tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-2-yl]carbamate
CID 140666734
tert-butyl N-[(1R)-1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate
CID 70877773
tert-butyl N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]carbamate
CID 154719648
tert-butyl N-[1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]ethyl]carbamate
CID 68937950
tert-butyl N-methyl-N-[(2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate
CID 67452101
tert-butyl N-[(1S)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 142432978

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid (CID 66961775) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid is CC(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid?
The InChIKey is CJCBTAVKWKUHQG-VYIIXAMBSA-N. The full InChI is InChI=1S/C21H32BNO6/c1-13(16(17(24)25)23-18(26)27-19(2,3)4)14-9-11-15(12-10-14)22-28-20(5,6)21(7,8)29-22/h9-13,16H,1-8H3,(H,23,26)(H,24,25)/t13?,16-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid has a molecular weight of 405.30 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid is sourced from PubChem (CID 66961775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).