(2S)-2-cyclohexyl-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylamino]acetic acid

C23H34BNO4 — CID 68577008

IUPAC(2S)-2-cyclohexyl-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylamino]acetic acid
SMILESCC1(C)OB(c2ccc(C=CCN[C@H](C(=O)O)C3CCCCC3)cc2)OC1(C)C
InChIInChI=1S/C23H34BNO4/c1-22(2)23(3,4)29-24(28-22)19-14-12-17(13-15-19)9-8-16-25-20(21(26)27)18-10-6-5-7-11-18/h8-9,12-15,18,20,25H,5-7,10-11,16H2,1-4H3,(H,26,27)/t20-/m0/s1
InChIKeyORDUPEUGQCUIBG-FQEVSTJZSA-N
MW399.34 g/mol
LogP3.62
Rot. Bonds7

About (2S)-2-cyclohexyl-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylamino]acetic acid

(2S)-2-cyclohexyl-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylamino]acetic acid (PubChem CID 68577008) has the molecular formula C23H34BNO4 and a molecular weight of 399.34 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylamino]acetic acid
PubChem CID68577008
Molecular FormulaC23H34BNO4
Molecular Weight399.34 g/mol
Exact Mass399.26
IUPAC Name(2S)-2-cyclohexyl-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylamino]acetic acid
SMILESCC1(C)OB(c2ccc(C=CCN[C@H](C(=O)O)C3CCCCC3)cc2)OC1(C)C
InChIInChI=1S/C23H34BNO4/c1-22(2)23(3,4)29-24(28-22)19-14-12-17(13-15-19)9-8-16-25-20(21(26)27)18-10-6-5-7-11-18/h8-9,12-15,18,20,25H,5-7,10-11,16H2,1-4H3,(H,26,27)/t20-/m0/s1
InChIKeyORDUPEUGQCUIBG-FQEVSTJZSA-N
XLogP3.62
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enoic acid
CID 141496580
(2S)-2-cyclohexyl-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]acetic acid
CID 149301343
2-[4-(3-chloroprop-1-enyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169478276
2-cyclopentyl-2-(prop-2-enylamino)acetic acid
CID 62352508
2-[4-(4-chlorobut-1-enyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170500133
4,4,5,5-tetramethyl-2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3,2-dioxaborolane
CID 123932763
4,4,5,5-tetramethyl-2-[4-[2-(oxan-4-yl)ethenyl]phenyl]-1,3,2-dioxaborolane
CID 175552582
(E)-2-cyclopentyl-5-phenylpent-4-enoic acid
CID 112569291
4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]aniline
CID 72575172
(1E,3Z,5Z)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexa-1,3,5-trien-1-ol
CID 177157847
3-(4-cyclopropylphenyl)-N-propan-2-ylprop-2-en-1-amine
CID 79977685
N-cyclohexyl-2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 176516300

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylamino]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylamino]acetic acid (CID 68577008) is (2S)-2-cyclohexyl-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylamino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylamino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylamino]acetic acid is CC1(C)OB(c2ccc(C=CCN[C@H](C(=O)O)C3CCCCC3)cc2)OC1(C)C.
What is the InChIKey of (2S)-2-cyclohexyl-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylamino]acetic acid?
The InChIKey is ORDUPEUGQCUIBG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H34BNO4/c1-22(2)23(3,4)29-24(28-22)19-14-12-17(13-15-19)9-8-16-25-20(21(26)27)18-10-6-5-7-11-18/h8-9,12-15,18,20,25H,5-7,10-11,16H2,1-4H3,(H,26,27)/t20-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylamino]acetic acid?
(2S)-2-cyclohexyl-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylamino]acetic acid has a molecular weight of 399.34 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylamino]acetic acid is sourced from PubChem (CID 68577008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).