dimethyl (2R,3R)-2-[benzyl-(9-phenylfluoren-9-yl)amino]-3-methylbutanedioate

C33H31NO4 — CID 10346060

IUPACdimethyl (2R,3R)-2-[benzyl-(9-phenylfluoren-9-yl)amino]-3-methylbutanedioate
SMILESCOC(=O)[C@H](C)[C@H](C(=O)OC)N(Cc1ccccc1)C1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C33H31NO4/c1-23(31(35)37-2)30(32(36)38-3)34(22-24-14-6-4-7-15-24)33(25-16-8-5-9-17-25)28-20-12-10-18-26(28)27-19-11-13-21-29(27)33/h4-21,23,30H,22H2,1-3H3/t23-,30-/m1/s1
InChIKeyPEWPNZBJHGCTKA-WVXBCFDCSA-N
MW505.61 g/mol
LogP5.81
Rot. Bonds8

About dimethyl (2R,3R)-2-[benzyl-(9-phenylfluoren-9-yl)amino]-3-methylbutanedioate

dimethyl (2R,3R)-2-[benzyl-(9-phenylfluoren-9-yl)amino]-3-methylbutanedioate (PubChem CID 10346060) has the molecular formula C33H31NO4 and a molecular weight of 505.61 g/mol. Its IUPAC name is dimethyl (2R,3R)-2-[benzyl-(9-phenylfluoren-9-yl)amino]-3-methylbutanedioate.

Molecular Properties

Compound Namedimethyl (2R,3R)-2-[benzyl-(9-phenylfluoren-9-yl)amino]-3-methylbutanedioate
PubChem CID10346060
Molecular FormulaC33H31NO4
Molecular Weight505.61 g/mol
Exact Mass505.23
IUPAC Namedimethyl (2R,3R)-2-[benzyl-(9-phenylfluoren-9-yl)amino]-3-methylbutanedioate
SMILESCOC(=O)[C@H](C)[C@H](C(=O)OC)N(Cc1ccccc1)C1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C33H31NO4/c1-23(31(35)37-2)30(32(36)38-3)34(22-24-14-6-4-7-15-24)33(25-16-8-5-9-17-25)28-20-12-10-18-26(28)27-19-11-13-21-29(27)33/h4-21,23,30H,22H2,1-3H3/t23-,30-/m1/s1
InChIKeyPEWPNZBJHGCTKA-WVXBCFDCSA-N
XLogP5.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[ethyl-(9-phenylfluoren-9-yl)amino]-4-methoxy-4-oxobutanoic acid
CID 10501979
methyl 2-[benzyl(methyl)amino]-3-methylpentanoate
CID 146455513
methyl (2S)-3-phenyl-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 10669760
methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 132933261
(3S)-2-methyl-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-phenylmethoxybutanoic acid
CID 141334405
methyl 3-[9-[2-[9-(3-methoxy-2-methyl-3-oxopropyl)fluoren-9-yl]ethyl]fluoren-9-yl]-2-methylpropanoate
CID 90136290
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
dimethyl 2-[(9-phenylfluoren-9-yl)amino]-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanedioate
CID 5199772
methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate
CID 170849387
1-O-tert-butyl 4-O-methyl (2S)-2-[3-chloropropyl-(9-phenylfluoren-9-yl)amino]butanedioate
CID 165341187
dimethyl 2-[(9-phenylfluoren-9-yl)amino]pentanedioate
CID 71346461
methyl (2S)-2-[acetyl(benzyl)amino]propanoate
CID 75437880

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3R)-2-[benzyl-(9-phenylfluoren-9-yl)amino]-3-methylbutanedioate?
The IUPAC name of dimethyl (2R,3R)-2-[benzyl-(9-phenylfluoren-9-yl)amino]-3-methylbutanedioate (CID 10346060) is dimethyl (2R,3R)-2-[benzyl-(9-phenylfluoren-9-yl)amino]-3-methylbutanedioate.
What is the SMILES notation for dimethyl (2R,3R)-2-[benzyl-(9-phenylfluoren-9-yl)amino]-3-methylbutanedioate?
The canonical SMILES for dimethyl (2R,3R)-2-[benzyl-(9-phenylfluoren-9-yl)amino]-3-methylbutanedioate is COC(=O)[C@H](C)[C@H](C(=O)OC)N(Cc1ccccc1)C1(c2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of dimethyl (2R,3R)-2-[benzyl-(9-phenylfluoren-9-yl)amino]-3-methylbutanedioate?
The InChIKey is PEWPNZBJHGCTKA-WVXBCFDCSA-N. The full InChI is InChI=1S/C33H31NO4/c1-23(31(35)37-2)30(32(36)38-3)34(22-24-14-6-4-7-15-24)33(25-16-8-5-9-17-25)28-20-12-10-18-26(28)27-19-11-13-21-29(27)33/h4-21,23,30H,22H2,1-3H3/t23-,30-/m1/s1.
What are the key properties of dimethyl (2R,3R)-2-[benzyl-(9-phenylfluoren-9-yl)amino]-3-methylbutanedioate?
dimethyl (2R,3R)-2-[benzyl-(9-phenylfluoren-9-yl)amino]-3-methylbutanedioate has a molecular weight of 505.61 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3R)-2-[benzyl-(9-phenylfluoren-9-yl)amino]-3-methylbutanedioate is sourced from PubChem (CID 10346060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).