(3S)-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-prop-2-enoxybutanoic acid

C26H23NO4 — CID 101350894

IUPAC(3S)-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-prop-2-enoxybutanoic acid
SMILESC=CCOC(=O)[C@H](CC(=O)O)NC1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23NO4/c1-2-16-31-25(30)23(17-24(28)29)27-26(18-10-4-3-5-11-18)21-14-8-6-12-19(21)20-13-7-9-15-22(20)26/h2-15,23,27H,1,16-17H2,(H,28,29)/t23-/m0/s1
InChIKeyQOVGVWFIMXNEFR-QHCPKHFHSA-N
MW413.47 g/mol
LogP4.12
Rot. Bonds8

About (3S)-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-prop-2-enoxybutanoic acid

(3S)-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-prop-2-enoxybutanoic acid (PubChem CID 101350894) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is (3S)-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-prop-2-enoxybutanoic acid.

Molecular Properties

Compound Name(3S)-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-prop-2-enoxybutanoic acid
PubChem CID101350894
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name(3S)-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-prop-2-enoxybutanoic acid
SMILESC=CCOC(=O)[C@H](CC(=O)O)NC1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23NO4/c1-2-16-31-25(30)23(17-24(28)29)27-26(18-10-4-3-5-11-18)21-14-8-6-12-19(21)20-13-7-9-15-22(20)26/h2-15,23,27H,1,16-17H2,(H,28,29)/t23-/m0/s1
InChIKeyQOVGVWFIMXNEFR-QHCPKHFHSA-N
XLogP4.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-O-benzyl 4-O-methyl 2-[(9-phenylfluoren-9-yl)amino]butanedioate
CID 66648507
methyl (2S)-3-phenyl-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 10669760
methyl (2S)-3-cyclohexyl-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 10788530
benzyl (2S)-3-methyl-2-[2-[(9-phenylfluoren-9-yl)amino]pent-4-enoylamino]butanoate
CID 59958820
dimethyl 2-[(9-phenylfluoren-9-yl)amino]pentanedioate
CID 71346461
dimethyl (2S,3S)-2-hydroxy-3-[(9-phenylfluoren-9-yl)amino]butanedioate
CID 10960718
ditert-butyl (2S,6R,8S)-4-oxo-6-phenyl-2,8-bis[(9-phenylfluoren-9-yl)amino]nonanedioate
CID 24939626
(2S)-3-(2-bromophenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoic acid
CID 10390602
(3R)-4-oxo-3-phenyl-4-prop-2-enoxybutanoic acid
CID 97456126
2-[(9-phenylfluoren-9-yl)amino]propanoic acid
CID 22116668
tert-butyl (E,2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate
CID 10625676
1-O-ethyl 5-O-methyl (4R)-4-[(9-phenylfluoren-9-yl)amino]-2-propanoylpentanedioate
CID 101072579

Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-prop-2-enoxybutanoic acid?
The IUPAC name of (3S)-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-prop-2-enoxybutanoic acid (CID 101350894) is (3S)-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-prop-2-enoxybutanoic acid.
What is the SMILES notation for (3S)-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-prop-2-enoxybutanoic acid?
The canonical SMILES for (3S)-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-prop-2-enoxybutanoic acid is C=CCOC(=O)[C@H](CC(=O)O)NC1(c2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of (3S)-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-prop-2-enoxybutanoic acid?
The InChIKey is QOVGVWFIMXNEFR-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H23NO4/c1-2-16-31-25(30)23(17-24(28)29)27-26(18-10-4-3-5-11-18)21-14-8-6-12-19(21)20-13-7-9-15-22(20)26/h2-15,23,27H,1,16-17H2,(H,28,29)/t23-/m0/s1.
What are the key properties of (3S)-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-prop-2-enoxybutanoic acid?
(3S)-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-prop-2-enoxybutanoic acid has a molecular weight of 413.47 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-prop-2-enoxybutanoic acid is sourced from PubChem (CID 101350894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).