tert-butyl 2-[[(2S)-2-(5,10-dihydrobenzo[a]azulen-10-ylmethoxycarbonylamino)-3-(4-fluorophenyl)propanoyl]-methylamino]acetate

C32H35FN2O5 — CID 177257321

IUPACtert-butyl 2-[[(2S)-2-(5,10-dihydrobenzo[a]azulen-10-ylmethoxycarbonylamino)-3-(4-fluorophenyl)propanoyl]-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCC1C2=C(CC=CC=C2)c2ccccc21
InChIInChI=1S/C32H35FN2O5/c1-32(2,3)40-29(36)19-35(4)30(37)28(18-21-14-16-22(33)17-15-21)34-31(38)39-20-27-25-11-7-5-6-10-23(25)24-12-8-9-13-26(24)27/h5-9,11-17,27-28H,10,18-20H2,1-4H3,(H,34,38)/t27?,28-/m0/s1
InChIKeyMDBVVXJAAUHRJT-CPRJBALCSA-N
MW546.64 g/mol
LogP5.33
Rot. Bonds8

About tert-butyl 2-[[(2S)-2-(5,10-dihydrobenzo[a]azulen-10-ylmethoxycarbonylamino)-3-(4-fluorophenyl)propanoyl]-methylamino]acetate

tert-butyl 2-[[(2S)-2-(5,10-dihydrobenzo[a]azulen-10-ylmethoxycarbonylamino)-3-(4-fluorophenyl)propanoyl]-methylamino]acetate (PubChem CID 177257321) has the molecular formula C32H35FN2O5 and a molecular weight of 546.64 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-2-(5,10-dihydrobenzo[a]azulen-10-ylmethoxycarbonylamino)-3-(4-fluorophenyl)propanoyl]-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-2-(5,10-dihydrobenzo[a]azulen-10-ylmethoxycarbonylamino)-3-(4-fluorophenyl)propanoyl]-methylamino]acetate
PubChem CID177257321
Molecular FormulaC32H35FN2O5
Molecular Weight546.64 g/mol
Exact Mass546.25
IUPAC Nametert-butyl 2-[[(2S)-2-(5,10-dihydrobenzo[a]azulen-10-ylmethoxycarbonylamino)-3-(4-fluorophenyl)propanoyl]-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCC1C2=C(CC=CC=C2)c2ccccc21
InChIInChI=1S/C32H35FN2O5/c1-32(2,3)40-29(36)19-35(4)30(37)28(18-21-14-16-22(33)17-15-21)34-31(38)39-20-27-25-11-7-5-6-10-23(25)24-12-8-9-13-26(24)27/h5-9,11-17,27-28H,10,18-20H2,1-4H3,(H,34,38)/t27?,28-/m0/s1
InChIKeyMDBVVXJAAUHRJT-CPRJBALCSA-N
XLogP5.33
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.64
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[[(2S)-2-(5,10-dihydrobenzo[a]azulen-10-ylmethoxycarbonylamino)-3-(4-fluorophenyl)propanoyl]-methylamino]acetate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 163290440
9H-fluoren-9-ylmethyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10938917
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium
CID 161408361
tert-butyl (2S)-2-(4,9-dihydro-3H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 166795751
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 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate
CID 72802897
(2S)-3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 15870768
2-[[(2R,5S)-2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoyl]-methylamino]acetic acid
CID 164985224
9H-fluoren-9-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10961226
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
(2S)-3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 169035440
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 7021126

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-2-(5,10-dihydrobenzo[a]azulen-10-ylmethoxycarbonylamino)-3-(4-fluorophenyl)propanoyl]-methylamino]acetate?
The IUPAC name of tert-butyl 2-[[(2S)-2-(5,10-dihydrobenzo[a]azulen-10-ylmethoxycarbonylamino)-3-(4-fluorophenyl)propanoyl]-methylamino]acetate (CID 177257321) is tert-butyl 2-[[(2S)-2-(5,10-dihydrobenzo[a]azulen-10-ylmethoxycarbonylamino)-3-(4-fluorophenyl)propanoyl]-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2S)-2-(5,10-dihydrobenzo[a]azulen-10-ylmethoxycarbonylamino)-3-(4-fluorophenyl)propanoyl]-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[(2S)-2-(5,10-dihydrobenzo[a]azulen-10-ylmethoxycarbonylamino)-3-(4-fluorophenyl)propanoyl]-methylamino]acetate is CN(CC(=O)OC(C)(C)C)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCC1C2=C(CC=CC=C2)c2ccccc21.
What is the InChIKey of tert-butyl 2-[[(2S)-2-(5,10-dihydrobenzo[a]azulen-10-ylmethoxycarbonylamino)-3-(4-fluorophenyl)propanoyl]-methylamino]acetate?
The InChIKey is MDBVVXJAAUHRJT-CPRJBALCSA-N. The full InChI is InChI=1S/C32H35FN2O5/c1-32(2,3)40-29(36)19-35(4)30(37)28(18-21-14-16-22(33)17-15-21)34-31(38)39-20-27-25-11-7-5-6-10-23(25)24-12-8-9-13-26(24)27/h5-9,11-17,27-28H,10,18-20H2,1-4H3,(H,34,38)/t27?,28-/m0/s1.
What are the key properties of tert-butyl 2-[[(2S)-2-(5,10-dihydrobenzo[a]azulen-10-ylmethoxycarbonylamino)-3-(4-fluorophenyl)propanoyl]-methylamino]acetate?
tert-butyl 2-[[(2S)-2-(5,10-dihydrobenzo[a]azulen-10-ylmethoxycarbonylamino)-3-(4-fluorophenyl)propanoyl]-methylamino]acetate has a molecular weight of 546.64 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-2-(5,10-dihydrobenzo[a]azulen-10-ylmethoxycarbonylamino)-3-(4-fluorophenyl)propanoyl]-methylamino]acetate is sourced from PubChem (CID 177257321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).