1-O-ethyl 5-O-methyl (4R)-4-[(9-phenylfluoren-9-yl)amino]-2-propanoylpentanedioate

C30H31NO5 — CID 101072579

IUPAC1-O-ethyl 5-O-methyl (4R)-4-[(9-phenylfluoren-9-yl)amino]-2-propanoylpentanedioate
SMILESCCOC(=O)C(C[C@@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OC)C(=O)CC
InChIInChI=1S/C30H31NO5/c1-4-27(32)23(28(33)36-5-2)19-26(29(34)35-3)31-30(20-13-7-6-8-14-20)24-17-11-9-15-21(24)22-16-10-12-18-25(22)30/h6-18,23,26,31H,4-5,19H2,1-3H3/t23?,26-/m1/s1
InChIKeySDQGERPKGVQSRU-ANWICMFUSA-N
MW485.58 g/mol
LogP4.64
Rot. Bonds10

About 1-O-ethyl 5-O-methyl (4R)-4-[(9-phenylfluoren-9-yl)amino]-2-propanoylpentanedioate

1-O-ethyl 5-O-methyl (4R)-4-[(9-phenylfluoren-9-yl)amino]-2-propanoylpentanedioate (PubChem CID 101072579) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl (4R)-4-[(9-phenylfluoren-9-yl)amino]-2-propanoylpentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl (4R)-4-[(9-phenylfluoren-9-yl)amino]-2-propanoylpentanedioate
PubChem CID101072579
Molecular FormulaC30H31NO5
Molecular Weight485.58 g/mol
Exact Mass485.22
IUPAC Name1-O-ethyl 5-O-methyl (4R)-4-[(9-phenylfluoren-9-yl)amino]-2-propanoylpentanedioate
SMILESCCOC(=O)C(C[C@@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OC)C(=O)CC
InChIInChI=1S/C30H31NO5/c1-4-27(32)23(28(33)36-5-2)19-26(29(34)35-3)31-30(20-13-7-6-8-14-20)24-17-11-9-15-21(24)22-16-10-12-18-25(22)30/h6-18,23,26,31H,4-5,19H2,1-3H3/t23?,26-/m1/s1
InChIKeySDQGERPKGVQSRU-ANWICMFUSA-N
XLogP4.64
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-phenyl-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 10669760
dimethyl 2-[(9-phenylfluoren-9-yl)amino]pentanedioate
CID 71346461
methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 132933261
methyl (2S)-3-cyclohexyl-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 10788530
1-O-benzyl 4-O-methyl 2-[(9-phenylfluoren-9-yl)amino]butanedioate
CID 66648507
(2S,4S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[(9-phenylfluoren-9-yl)amino]pentanoic acid
CID 10551810
methyl (2S)-3-phenyl-2-[[(2S)-2-[(9-phenylfluoren-9-yl)amino]-3-phenylmethoxypropanoyl]amino]propanoate
CID 10627351
dimethyl (2S,3S)-2-hydroxy-3-[(9-phenylfluoren-9-yl)amino]butanedioate
CID 10960718
(3S)-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-prop-2-enoxybutanoic acid
CID 101350894
methyl 3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 10416615
ditert-butyl (2S,6R,8S)-4-oxo-6-phenyl-2,8-bis[(9-phenylfluoren-9-yl)amino]nonanedioate
CID 24939626
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl (4R)-4-[(9-phenylfluoren-9-yl)amino]-2-propanoylpentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl (4R)-4-[(9-phenylfluoren-9-yl)amino]-2-propanoylpentanedioate (CID 101072579) is 1-O-ethyl 5-O-methyl (4R)-4-[(9-phenylfluoren-9-yl)amino]-2-propanoylpentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl (4R)-4-[(9-phenylfluoren-9-yl)amino]-2-propanoylpentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl (4R)-4-[(9-phenylfluoren-9-yl)amino]-2-propanoylpentanedioate is CCOC(=O)C(C[C@@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OC)C(=O)CC.
What is the InChIKey of 1-O-ethyl 5-O-methyl (4R)-4-[(9-phenylfluoren-9-yl)amino]-2-propanoylpentanedioate?
The InChIKey is SDQGERPKGVQSRU-ANWICMFUSA-N. The full InChI is InChI=1S/C30H31NO5/c1-4-27(32)23(28(33)36-5-2)19-26(29(34)35-3)31-30(20-13-7-6-8-14-20)24-17-11-9-15-21(24)22-16-10-12-18-25(22)30/h6-18,23,26,31H,4-5,19H2,1-3H3/t23?,26-/m1/s1.
What are the key properties of 1-O-ethyl 5-O-methyl (4R)-4-[(9-phenylfluoren-9-yl)amino]-2-propanoylpentanedioate?
1-O-ethyl 5-O-methyl (4R)-4-[(9-phenylfluoren-9-yl)amino]-2-propanoylpentanedioate has a molecular weight of 485.58 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl (4R)-4-[(9-phenylfluoren-9-yl)amino]-2-propanoylpentanedioate is sourced from PubChem (CID 101072579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).