CID 70321691

C28H30BN2O4 — CID 70321691

IUPAC—
SMILESC[B]c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C28H30BN2O4/c1-28(2,3)35-26(32)24(15-18-13-14-25(29-4)30-16-18)31-27(33)34-17-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h5-14,16,23-24H,15,17H2,1-4H3,(H,31,33)/t24-/m0/s1
InChIKeyNJTJGLVBYHTBKT-DEOSSOPVSA-N
MW469.37 g/mol
LogP4.25
Rot. Bonds7

About CID 70321691

CID 70321691 (PubChem CID 70321691) has the molecular formula C28H30BN2O4 and a molecular weight of 469.37 g/mol.

Molecular Properties

Compound NameCID 70321691
PubChem CID70321691
Molecular FormulaC28H30BN2O4
Molecular Weight469.37 g/mol
Exact Mass469.23
IUPAC Name—
SMILESC[B]c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C28H30BN2O4/c1-28(2,3)35-26(32)24(15-18-13-14-25(29-4)30-16-18)31-27(33)34-17-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h5-14,16,23-24H,15,17H2,1-4H3,(H,31,33)/t24-/m0/s1
InChIKeyNJTJGLVBYHTBKT-DEOSSOPVSA-N
XLogP4.25
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-3-(6-bromo-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;methylboronic acid
CID 91240089
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium
CID 161408361
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 175876902
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-3-pyridinyl)propanoate
CID 118347527
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoate
CID 11038063
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-pyridin-3-ylbutanoate
CID 155695557
tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate
CID 164672229
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoate
CID 155695350
9H-fluoren-9-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10961226
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate
CID 72767459
tert-butyl (2S)-4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 172529273

Frequently Asked Questions

What is the IUPAC name of CID 70321691?
The IUPAC name of CID 70321691 (CID 70321691) is not available.
What is the SMILES notation for CID 70321691?
The canonical SMILES for CID 70321691 is C[B]c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)cn1.
What is the InChIKey of CID 70321691?
The InChIKey is NJTJGLVBYHTBKT-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H30BN2O4/c1-28(2,3)35-26(32)24(15-18-13-14-25(29-4)30-16-18)31-27(33)34-17-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h5-14,16,23-24H,15,17H2,1-4H3,(H,31,33)/t24-/m0/s1.
What are the key properties of CID 70321691?
CID 70321691 has a molecular weight of 469.37 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70321691 is sourced from PubChem (CID 70321691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).