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

C23H34BNO6 — CID 174207253

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccc(C2(B3OC(C)(C)C(C)(C)O3)CC2)c1)C(=O)O
InChIInChI=1S/C23H34BNO6/c1-20(2,3)29-19(28)25-17(18(26)27)14-15-9-8-10-16(13-15)23(11-12-23)24-30-21(4,5)22(6,7)31-24/h8-10,13,17H,11-12,14H2,1-7H3,(H,25,28)(H,26,27)/t17-/m0/s1
InChIKeyJKSCVXBRXMBCIG-KRWDZBQOSA-N
MW431.34 g/mol
LogP3.87
Rot. Bonds6

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

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]phenyl]propanoic acid (PubChem CID 174207253) has the molecular formula C23H34BNO6 and a molecular weight of 431.34 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]phenyl]propanoic acid
PubChem CID174207253
Molecular FormulaC23H34BNO6
Molecular Weight431.34 g/mol
Exact Mass431.25
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccc(C2(B3OC(C)(C)C(C)(C)O3)CC2)c1)C(=O)O
InChIInChI=1S/C23H34BNO6/c1-20(2,3)29-19(28)25-17(18(26)27)14-15-9-8-10-16(13-15)23(11-12-23)24-30-21(4,5)22(6,7)31-24/h8-10,13,17H,11-12,14H2,1-7H3,(H,25,28)(H,26,27)/t17-/m0/s1
InChIKeyJKSCVXBRXMBCIG-KRWDZBQOSA-N
XLogP3.87
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 53.87
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

3-[3-(aminomethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309163
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]phenyl]propanoate
CID 170790987
(2S)-3-(3-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 178201659
(2R)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167742435
1,4-dioxane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 70374272
(2S)-3-[3-(3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815442
(2R)-3-(3-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163355440
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2S)-3-[3-(3-bromophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 178056781
(2S)-3-[3-(4-hydroxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815456
3-(9H-fluoren-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15580563
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]phenyl]propanoic acid (CID 174207253) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]phenyl]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1cccc(C2(B3OC(C)(C)C(C)(C)O3)CC2)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]phenyl]propanoic acid?
The InChIKey is JKSCVXBRXMBCIG-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H34BNO6/c1-20(2,3)29-19(28)25-17(18(26)27)14-15-9-8-10-16(13-15)23(11-12-23)24-30-21(4,5)22(6,7)31-24/h8-10,13,17H,11-12,14H2,1-7H3,(H,25,28)(H,26,27)/t17-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]phenyl]propanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]phenyl]propanoic acid has a molecular weight of 431.34 g/mol, XLogP of 3.87, 6 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-[3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]phenyl]propanoic acid is sourced from PubChem (CID 174207253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).