2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoic acid

C34H31NO5 — CID 58061618

IUPAC2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)CC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H31NO5/c36-32(21-25(33(37)38)19-23-11-3-1-4-12-23)31(20-24-13-5-2-6-14-24)35-34(39)40-22-30-28-17-9-7-15-26(28)27-16-8-10-18-29(27)30/h1-18,25,30-31H,19-22H2,(H,35,39)(H,37,38)
InChIKeyLTRQNXBKUKMEBE-UHFFFAOYSA-N
MW533.62 g/mol
LogP6.04
Rot. Bonds11

About 2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoic acid

2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoic acid (PubChem CID 58061618) has the molecular formula C34H31NO5 and a molecular weight of 533.62 g/mol. Its IUPAC name is 2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoic acid.

Molecular Properties

Compound Name2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoic acid
PubChem CID58061618
Molecular FormulaC34H31NO5
Molecular Weight533.62 g/mol
Exact Mass533.22
IUPAC Name2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)CC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H31NO5/c36-32(21-25(33(37)38)19-23-11-3-1-4-12-23)31(20-24-13-5-2-6-14-24)35-34(39)40-22-30-28-17-9-7-15-26(28)27-16-8-10-18-29(27)30/h1-18,25,30-31H,19-22H2,(H,35,39)(H,37,38)
InChIKeyLTRQNXBKUKMEBE-UHFFFAOYSA-N
XLogP6.04
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

9H-fluoren-9-ylmethyl N-[6-[(1-amino-1-oxopropan-2-yl)amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate
CID 163737843
2-[[(2R,5S)-2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoyl]-methylamino]acetic acid
CID 164985224
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
amino (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 174627656
ethane;9H-fluoren-9-ylmethyl N-(3-oxo-1-phenylbutan-2-yl)carbamate
CID 172641438
(2R,5S)-5-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxo-6-phenylhexanoic acid
CID 158609147
(2S)-2-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 15138220
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035
CID 175564084
CID 175564084
9H-fluoren-9-ylmethyl N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 163290440

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoic acid?
The IUPAC name of 2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoic acid (CID 58061618) is 2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoic acid.
What is the SMILES notation for 2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoic acid?
The canonical SMILES for 2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoic acid is O=C(NC(Cc1ccccc1)C(=O)CC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoic acid?
The InChIKey is LTRQNXBKUKMEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31NO5/c36-32(21-25(33(37)38)19-23-11-3-1-4-12-23)31(20-24-13-5-2-6-14-24)35-34(39)40-22-30-28-17-9-7-15-26(28)27-16-8-10-18-29(27)30/h1-18,25,30-31H,19-22H2,(H,35,39)(H,37,38).
What are the key properties of 2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoic acid?
2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoic acid has a molecular weight of 533.62 g/mol, XLogP of 6.04, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoic acid is sourced from PubChem (CID 58061618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).