(2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-phenylpentanoic acid

C27H27NO4 — CID 118431285

IUPAC(2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-phenylpentanoic acid
SMILESC[C@@H](C[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C27H27NO4/c1-18(26(29)30)15-20(16-19-9-3-2-4-10-19)28-27(31)32-17-25-23-13-7-5-11-21(23)22-12-6-8-14-24(22)25/h2-14,18,20,25H,15-17H2,1H3,(H,28,31)(H,29,30)/t18-,20+/m0/s1
InChIKeyDVWXBTMXLQXLJE-AZUAARDMSA-N
MW429.52 g/mol
LogP5.25
Rot. Bonds8

About (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-phenylpentanoic acid

(2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-phenylpentanoic acid (PubChem CID 118431285) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-phenylpentanoic acid.

Molecular Properties

Compound Name(2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-phenylpentanoic acid
PubChem CID118431285
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name(2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-phenylpentanoic acid
SMILESC[C@@H](C[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C27H27NO4/c1-18(26(29)30)15-20(16-19-9-3-2-4-10-19)28-27(31)32-17-25-23-13-7-5-11-21(23)22-12-6-8-14-24(22)25/h2-14,18,20,25H,15-17H2,1H3,(H,28,31)(H,29,30)/t18-,20+/m0/s1
InChIKeyDVWXBTMXLQXLJE-AZUAARDMSA-N
XLogP5.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
ethane;9H-fluoren-9-ylmethyl N-(3-oxo-1-phenylbutan-2-yl)carbamate
CID 172641438
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-6-phenylhexanoic acid
CID 90091636
(2S)-2-deuterio-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid
CID 24773494
amino (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 174627656
9H-fluoren-9-ylmethyl N-[(2S)-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate
CID 11091521
9H-fluoren-9-ylmethyl N-[(2S)-1-(acetylsulfamoyl)-3-phenylpropan-2-yl]carbamate
CID 102211054
(2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 14655135
9H-fluoren-9-ylmethyl N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 163290440
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-phenylpentanoic acid?
The IUPAC name of (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-phenylpentanoic acid (CID 118431285) is (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-phenylpentanoic acid.
What is the SMILES notation for (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-phenylpentanoic acid?
The canonical SMILES for (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-phenylpentanoic acid is C[C@@H](C[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-phenylpentanoic acid?
The InChIKey is DVWXBTMXLQXLJE-AZUAARDMSA-N. The full InChI is InChI=1S/C27H27NO4/c1-18(26(29)30)15-20(16-19-9-3-2-4-10-19)28-27(31)32-17-25-23-13-7-5-11-21(23)22-12-6-8-14-24(22)25/h2-14,18,20,25H,15-17H2,1H3,(H,28,31)(H,29,30)/t18-,20+/m0/s1.
What are the key properties of (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-phenylpentanoic acid?
(2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-phenylpentanoic acid has a molecular weight of 429.52 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 118431285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).