3-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid

C31H32N2O5 — CID 24901435

IUPAC3-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid
SMILESCC(C)C[C@H](NC(=O)CC1c2ccccc2-c2ccccc21)C(=O)NC(Cc1ccccc1)C(=O)C(=O)O
InChIInChI=1S/C31H32N2O5/c1-19(2)16-27(30(36)33-26(29(35)31(37)38)17-20-10-4-3-5-11-20)32-28(34)18-25-23-14-8-6-12-21(23)22-13-7-9-15-24(22)25/h3-15,19,25-27H,16-18H2,1-2H3,(H,32,34)(H,33,36)(H,37,38)/t26?,27-/m0/s1
InChIKeyBSPGDQQJNKKETA-GEVKEYJPSA-N
MW512.61 g/mol
LogP4.10
Rot. Bonds11

About 3-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid

3-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid (PubChem CID 24901435) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is 3-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid
PubChem CID24901435
Molecular FormulaC31H32N2O5
Molecular Weight512.61 g/mol
Exact Mass512.23
IUPAC Name3-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid
SMILESCC(C)C[C@H](NC(=O)CC1c2ccccc2-c2ccccc21)C(=O)NC(Cc1ccccc1)C(=O)C(=O)O
InChIInChI=1S/C31H32N2O5/c1-19(2)16-27(30(36)33-26(29(35)31(37)38)17-20-10-4-3-5-11-20)32-28(34)18-25-23-14-8-6-12-21(23)22-13-7-9-15-24(22)25/h3-15,19,25-27H,16-18H2,1-2H3,(H,32,34)(H,33,36)(H,37,38)/t26?,27-/m0/s1
InChIKeyBSPGDQQJNKKETA-GEVKEYJPSA-N
XLogP4.10
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid?
The IUPAC name of 3-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid (CID 24901435) is 3-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid.
What is the SMILES notation for 3-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid?
The canonical SMILES for 3-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid is CC(C)C[C@H](NC(=O)CC1c2ccccc2-c2ccccc21)C(=O)NC(Cc1ccccc1)C(=O)C(=O)O.
What is the InChIKey of 3-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid?
The InChIKey is BSPGDQQJNKKETA-GEVKEYJPSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-19(2)16-27(30(36)33-26(29(35)31(37)38)17-20-10-4-3-5-11-20)32-28(34)18-25-23-14-8-6-12-21(23)22-13-7-9-15-24(22)25/h3-15,19,25-27H,16-18H2,1-2H3,(H,32,34)(H,33,36)(H,37,38)/t26?,27-/m0/s1.
What are the key properties of 3-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid?
3-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid has a molecular weight of 512.61 g/mol, XLogP of 4.10, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 24901435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).