(2S,4S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[(9-phenylfluoren-9-yl)amino]pentanoic acid

C29H31NO4 — CID 10551810

IUPAC(2S,4S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[(9-phenylfluoren-9-yl)amino]pentanoic acid
SMILESC[C@@H](C[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H31NO4/c1-19(26(31)32)18-25(27(33)34-28(2,3)4)30-29(20-12-6-5-7-13-20)23-16-10-8-14-21(23)22-15-9-11-17-24(22)29/h5-17,19,25,30H,18H2,1-4H3,(H,31,32)/t19-,25-/m0/s1
InChIKeyYKKOMHDOOQXSIZ-DFBJGRDBSA-N
MW457.57 g/mol
LogP5.37
Rot. Bonds7

About (2S,4S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[(9-phenylfluoren-9-yl)amino]pentanoic acid

(2S,4S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[(9-phenylfluoren-9-yl)amino]pentanoic acid (PubChem CID 10551810) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is (2S,4S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[(9-phenylfluoren-9-yl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S,4S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[(9-phenylfluoren-9-yl)amino]pentanoic acid
PubChem CID10551810
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name(2S,4S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[(9-phenylfluoren-9-yl)amino]pentanoic acid
SMILESC[C@@H](C[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H31NO4/c1-19(26(31)32)18-25(27(33)34-28(2,3)4)30-29(20-12-6-5-7-13-20)23-16-10-8-14-21(23)22-15-9-11-17-24(22)29/h5-17,19,25,30H,18H2,1-4H3,(H,31,32)/t19-,25-/m0/s1
InChIKeyYKKOMHDOOQXSIZ-DFBJGRDBSA-N
XLogP5.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[(9-phenylfluoren-9-yl)amino]pentanoic acid with MolForge

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Related Compounds

ditert-butyl (2S,6R,8S)-4-oxo-6-phenyl-2,8-bis[(9-phenylfluoren-9-yl)amino]nonanedioate
CID 24939626
tert-butyl (E,2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate
CID 10625676
tert-butyl (2S)-6-dimethoxyphosphoryl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate
CID 10554666
tert-butyl (2S)-6-hydroxy-2-[(9-phenylfluoren-9-yl)amino]-6-pyridin-2-ylhexanoate
CID 10529985
2-[(9-phenylfluoren-9-yl)amino]propanoic acid
CID 22116668
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
1-O-benzyl 4-O-methyl 2-[(9-phenylfluoren-9-yl)amino]butanedioate
CID 66648507
1-O-ethyl 5-O-methyl (4R)-4-[(9-phenylfluoren-9-yl)amino]-2-propanoylpentanedioate
CID 101072579
tert-butyl (2S,4S)-4-benzyl-5-[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[(9-phenylfluoren-9-yl)amino]butyl]-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 10509959
methyl (Z,2R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate
CID 177457678
(2S)-3-(2-bromophenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoic acid
CID 10390602

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[(9-phenylfluoren-9-yl)amino]pentanoic acid?
The IUPAC name of (2S,4S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[(9-phenylfluoren-9-yl)amino]pentanoic acid (CID 10551810) is (2S,4S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[(9-phenylfluoren-9-yl)amino]pentanoic acid.
What is the SMILES notation for (2S,4S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[(9-phenylfluoren-9-yl)amino]pentanoic acid?
The canonical SMILES for (2S,4S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[(9-phenylfluoren-9-yl)amino]pentanoic acid is C[C@@H](C[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,4S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[(9-phenylfluoren-9-yl)amino]pentanoic acid?
The InChIKey is YKKOMHDOOQXSIZ-DFBJGRDBSA-N. The full InChI is InChI=1S/C29H31NO4/c1-19(26(31)32)18-25(27(33)34-28(2,3)4)30-29(20-12-6-5-7-13-20)23-16-10-8-14-21(23)22-15-9-11-17-24(22)29/h5-17,19,25,30H,18H2,1-4H3,(H,31,32)/t19-,25-/m0/s1.
What are the key properties of (2S,4S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[(9-phenylfluoren-9-yl)amino]pentanoic acid?
(2S,4S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[(9-phenylfluoren-9-yl)amino]pentanoic acid has a molecular weight of 457.57 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[(9-phenylfluoren-9-yl)amino]pentanoic acid is sourced from PubChem (CID 10551810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).