(2S)-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3-oxopropanoic acid

C35H32O6 — CID 176751791

IUPAC(2S)-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccc(C[C@@H](C(=O)O)C(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C35H32O6/c1-35(2,3)41-33(38)25-18-16-24(17-19-25)23-14-12-22(13-15-23)20-30(32(36)37)34(39)40-21-31-28-10-6-4-8-26(28)27-9-5-7-11-29(27)31/h4-19,30-31H,20-21H2,1-3H3,(H,36,37)/t30-/m0/s1
InChIKeyRSJXQSZZNMAJFU-PMERELPUSA-N
MW548.64 g/mol
LogP6.91
Rot. Bonds8

About (2S)-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3-oxopropanoic acid

(2S)-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3-oxopropanoic acid (PubChem CID 176751791) has the molecular formula C35H32O6 and a molecular weight of 548.64 g/mol. Its IUPAC name is (2S)-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3-oxopropanoic acid
PubChem CID176751791
Molecular FormulaC35H32O6
Molecular Weight548.64 g/mol
Exact Mass548.22
IUPAC Name(2S)-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccc(C[C@@H](C(=O)O)C(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C35H32O6/c1-35(2,3)41-33(38)25-18-16-24(17-19-25)23-14-12-22(13-15-23)20-30(32(36)37)34(39)40-21-31-28-10-6-4-8-26(28)27-9-5-7-11-29(27)31/h4-19,30-31H,20-21H2,1-3H3,(H,36,37)/t30-/m0/s1
InChIKeyRSJXQSZZNMAJFU-PMERELPUSA-N
XLogP6.91
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoylamino]-3-methoxy-3-oxopropyl]benzoate
CID 71141150
(2S)-3-amino-4-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 57349755
9H-fluoren-9-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10961226
tert-butyl 4-[4-(2-aminopropyl)phenyl]benzoate;ethane
CID 143794489
(2R)-4-(9H-fluoren-9-ylmethoxy)-2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-4-oxobutanoic acid
CID 161016208
tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
CID 173271816
(2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 171639994
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 4712502
tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]benzoate
CID 56641150
ethane;(2R)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 91238518
tert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoate
CID 171887579
tert-butyl 4-[(2S)-2-amino-3,3-dihydroxypropyl]benzoate
CID 134407020

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3-oxopropanoic acid?
The IUPAC name of (2S)-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3-oxopropanoic acid (CID 176751791) is (2S)-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3-oxopropanoic acid.
What is the SMILES notation for (2S)-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3-oxopropanoic acid?
The canonical SMILES for (2S)-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3-oxopropanoic acid is CC(C)(C)OC(=O)c1ccc(-c2ccc(C[C@@H](C(=O)O)C(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1.
What is the InChIKey of (2S)-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3-oxopropanoic acid?
The InChIKey is RSJXQSZZNMAJFU-PMERELPUSA-N. The full InChI is InChI=1S/C35H32O6/c1-35(2,3)41-33(38)25-18-16-24(17-19-25)23-14-12-22(13-15-23)20-30(32(36)37)34(39)40-21-31-28-10-6-4-8-26(28)27-9-5-7-11-29(27)31/h4-19,30-31H,20-21H2,1-3H3,(H,36,37)/t30-/m0/s1.
What are the key properties of (2S)-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3-oxopropanoic acid?
(2S)-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3-oxopropanoic acid has a molecular weight of 548.64 g/mol, XLogP of 6.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3-oxopropanoic acid is sourced from PubChem (CID 176751791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).