9H-fluoren-9-ylmethyl (4S)-4-amino-2-[(2S)-2-aminopropanoyl]-2,6-dimethyl-3-oxoheptanoate

C26H32N2O4 — CID 57202716

IUPAC9H-fluoren-9-ylmethyl (4S)-4-amino-2-[(2S)-2-aminopropanoyl]-2,6-dimethyl-3-oxoheptanoate
SMILESCC(C)C[C@H](N)C(=O)C(C)(C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[C@H](C)N
InChIInChI=1S/C26H32N2O4/c1-15(2)13-22(28)24(30)26(4,23(29)16(3)27)25(31)32-14-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21/h5-12,15-16,21-22H,13-14,27-28H2,1-4H3/t16-,22-,26?/m0/s1
InChIKeyDLTOYCFVRUDDQX-ZJCFBTMHSA-N
MW436.55 g/mol
LogP3.21
Rot. Bonds9

About 9H-fluoren-9-ylmethyl (4S)-4-amino-2-[(2S)-2-aminopropanoyl]-2,6-dimethyl-3-oxoheptanoate

9H-fluoren-9-ylmethyl (4S)-4-amino-2-[(2S)-2-aminopropanoyl]-2,6-dimethyl-3-oxoheptanoate (PubChem CID 57202716) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (4S)-4-amino-2-[(2S)-2-aminopropanoyl]-2,6-dimethyl-3-oxoheptanoate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (4S)-4-amino-2-[(2S)-2-aminopropanoyl]-2,6-dimethyl-3-oxoheptanoate
PubChem CID57202716
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name9H-fluoren-9-ylmethyl (4S)-4-amino-2-[(2S)-2-aminopropanoyl]-2,6-dimethyl-3-oxoheptanoate
SMILESCC(C)C[C@H](N)C(=O)C(C)(C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[C@H](C)N
InChIInChI=1S/C26H32N2O4/c1-15(2)13-22(28)24(30)26(4,23(29)16(3)27)25(31)32-14-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21/h5-12,15-16,21-22H,13-14,27-28H2,1-4H3/t16-,22-,26?/m0/s1
InChIKeyDLTOYCFVRUDDQX-ZJCFBTMHSA-N
XLogP3.21
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (4S)-4-amino-2-[(2S)-2-aminopropanoyl]-2,6-dimethyl-3-oxoheptanoate?
The IUPAC name of 9H-fluoren-9-ylmethyl (4S)-4-amino-2-[(2S)-2-aminopropanoyl]-2,6-dimethyl-3-oxoheptanoate (CID 57202716) is 9H-fluoren-9-ylmethyl (4S)-4-amino-2-[(2S)-2-aminopropanoyl]-2,6-dimethyl-3-oxoheptanoate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (4S)-4-amino-2-[(2S)-2-aminopropanoyl]-2,6-dimethyl-3-oxoheptanoate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (4S)-4-amino-2-[(2S)-2-aminopropanoyl]-2,6-dimethyl-3-oxoheptanoate is CC(C)C[C@H](N)C(=O)C(C)(C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[C@H](C)N.
What is the InChIKey of 9H-fluoren-9-ylmethyl (4S)-4-amino-2-[(2S)-2-aminopropanoyl]-2,6-dimethyl-3-oxoheptanoate?
The InChIKey is DLTOYCFVRUDDQX-ZJCFBTMHSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-15(2)13-22(28)24(30)26(4,23(29)16(3)27)25(31)32-14-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21/h5-12,15-16,21-22H,13-14,27-28H2,1-4H3/t16-,22-,26?/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (4S)-4-amino-2-[(2S)-2-aminopropanoyl]-2,6-dimethyl-3-oxoheptanoate?
9H-fluoren-9-ylmethyl (4S)-4-amino-2-[(2S)-2-aminopropanoyl]-2,6-dimethyl-3-oxoheptanoate has a molecular weight of 436.55 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (4S)-4-amino-2-[(2S)-2-aminopropanoyl]-2,6-dimethyl-3-oxoheptanoate is sourced from PubChem (CID 57202716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).