9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate

C29H31NO5 — CID 100928043

IUPAC9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H31NO5/c1-29(2,3)35-28(32)30-26(19-33-17-20-11-5-4-6-12-20)27(31)34-18-25-23-15-9-7-13-21(23)22-14-8-10-16-24(22)25/h4-16,25-26H,17-19H2,1-3H3,(H,30,32)/t26-/m0/s1
InChIKeyJFFGQURZNOHFGL-SANMLTNESA-N
MW473.57 g/mol
LogP5.45
Rot. Bonds8

About 9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate

9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate (PubChem CID 100928043) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
PubChem CID100928043
Molecular FormulaC29H31NO5
Molecular Weight473.57 g/mol
Exact Mass473.22
IUPAC Name9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H31NO5/c1-29(2,3)35-28(32)30-26(19-33-17-20-11-5-4-6-12-20)27(31)34-18-25-23-15-9-7-13-21(23)22-14-8-10-16-24(22)25/h4-16,25-26H,17-19H2,1-3H3,(H,30,32)/t26-/m0/s1
InChIKeyJFFGQURZNOHFGL-SANMLTNESA-N
XLogP5.45
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9H-fluoren-9-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10961226
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
2-amino-5-(9H-fluoren-9-ylmethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 71307548
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-fluorophenyl)methoxy]propanoate
CID 162698814
(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypropanoic acid
CID 57119770
1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 16663740
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]sulfanylpropanoate
CID 154707139
(2S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 16664841
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222
1-O-benzyl 5-O-tert-butyl (2R)-2-[[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate
CID 166040015
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,3,3-trifluoro-2-hydroxypropoxy)propanoate
CID 162698810
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(pyridin-4-ylmethoxy)propanoic acid
CID 178201529

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate?
The IUPAC name of 9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate (CID 100928043) is 9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate is CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate?
The InChIKey is JFFGQURZNOHFGL-SANMLTNESA-N. The full InChI is InChI=1S/C29H31NO5/c1-29(2,3)35-28(32)30-26(19-33-17-20-11-5-4-6-12-20)27(31)34-18-25-23-15-9-7-13-21(23)22-14-8-10-16-24(22)25/h4-16,25-26H,17-19H2,1-3H3,(H,30,32)/t26-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate?
9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate has a molecular weight of 473.57 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate is sourced from PubChem (CID 100928043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).