tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-fluorophenyl)methoxy]propanoate

C29H30FNO5 — CID 162698814

IUPACtert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-fluorophenyl)methoxy]propanoate
SMILESCC(C)(C)OC(=O)[C@H](COCc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H30FNO5/c1-29(2,3)36-27(32)26(18-34-16-19-9-8-10-20(30)15-19)31-28(33)35-17-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25/h4-15,25-26H,16-18H2,1-3H3,(H,31,33)/t26-/m0/s1
InChIKeyJADMXZVAFJVVKQ-SANMLTNESA-N
MW491.56 g/mol
LogP5.59
Rot. Bonds8

About tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-fluorophenyl)methoxy]propanoate

tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-fluorophenyl)methoxy]propanoate (PubChem CID 162698814) has the molecular formula C29H30FNO5 and a molecular weight of 491.56 g/mol. Its IUPAC name is tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-fluorophenyl)methoxy]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-fluorophenyl)methoxy]propanoate
PubChem CID162698814
Molecular FormulaC29H30FNO5
Molecular Weight491.56 g/mol
Exact Mass491.21
IUPAC Nametert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-fluorophenyl)methoxy]propanoate
SMILESCC(C)(C)OC(=O)[C@H](COCc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H30FNO5/c1-29(2,3)36-27(32)26(18-34-16-19-9-8-10-20(30)15-19)31-28(33)35-17-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25/h4-15,25-26H,16-18H2,1-3H3,(H,31,33)/t26-/m0/s1
InChIKeyJADMXZVAFJVVKQ-SANMLTNESA-N
XLogP5.59
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.56
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 100928043
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoate
CID 155695350
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)pent-4-ynoate
CID 72767459
tert-butyl (2S)-4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 172529273
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium
CID 161408361
9H-fluoren-9-ylmethyl N-[3-[(3-fluorophenyl)methoxy]propyl]carbamate
CID 166735627
CID 155889976
CID 155889976
(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
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]propanoic acid
CID 172529849
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(propan-2-ylamino)butanoate
CID 54771632

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-fluorophenyl)methoxy]propanoate?
The IUPAC name of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-fluorophenyl)methoxy]propanoate (CID 162698814) is tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-fluorophenyl)methoxy]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-fluorophenyl)methoxy]propanoate?
The canonical SMILES for tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-fluorophenyl)methoxy]propanoate is CC(C)(C)OC(=O)[C@H](COCc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-fluorophenyl)methoxy]propanoate?
The InChIKey is JADMXZVAFJVVKQ-SANMLTNESA-N. The full InChI is InChI=1S/C29H30FNO5/c1-29(2,3)36-27(32)26(18-34-16-19-9-8-10-20(30)15-19)31-28(33)35-17-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25/h4-15,25-26H,16-18H2,1-3H3,(H,31,33)/t26-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-fluorophenyl)methoxy]propanoate?
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-fluorophenyl)methoxy]propanoate has a molecular weight of 491.56 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-fluorophenyl)methoxy]propanoate is sourced from PubChem (CID 162698814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).