(2S)-2-[(9-methoxycarbonylfluoren-9-yl)amino]-4-methylpentanoic acid

C21H23NO4 — CID 54328450

IUPAC(2S)-2-[(9-methoxycarbonylfluoren-9-yl)amino]-4-methylpentanoic acid
SMILESCOC(=O)C1(N[C@@H](CC(C)C)C(=O)O)c2ccccc2-c2ccccc21
InChIInChI=1S/C21H23NO4/c1-13(2)12-18(19(23)24)22-21(20(25)26-3)16-10-6-4-8-14(16)15-9-5-7-11-17(15)21/h4-11,13,18,22H,12H2,1-3H3,(H,23,24)/t18-/m0/s1
InChIKeySWPWBIOEBAOWPS-SFHVURJKSA-N
MW353.42 g/mol
LogP3.17
Rot. Bonds6

About (2S)-2-[(9-methoxycarbonylfluoren-9-yl)amino]-4-methylpentanoic acid

(2S)-2-[(9-methoxycarbonylfluoren-9-yl)amino]-4-methylpentanoic acid (PubChem CID 54328450) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (2S)-2-[(9-methoxycarbonylfluoren-9-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(9-methoxycarbonylfluoren-9-yl)amino]-4-methylpentanoic acid
PubChem CID54328450
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(2S)-2-[(9-methoxycarbonylfluoren-9-yl)amino]-4-methylpentanoic acid
SMILESCOC(=O)C1(N[C@@H](CC(C)C)C(=O)O)c2ccccc2-c2ccccc21
InChIInChI=1S/C21H23NO4/c1-13(2)12-18(19(23)24)22-21(20(25)26-3)16-10-6-4-8-14(16)15-9-5-7-11-17(15)21/h4-11,13,18,22H,12H2,1-3H3,(H,23,24)/t18-/m0/s1
InChIKeySWPWBIOEBAOWPS-SFHVURJKSA-N
XLogP3.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(9-methoxycarbonylfluoren-9-yl)amino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(9-methoxycarbonylfluoren-9-yl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(9-methoxycarbonylfluoren-9-yl)amino]-4-methylpentanoic acid (CID 54328450) is (2S)-2-[(9-methoxycarbonylfluoren-9-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(9-methoxycarbonylfluoren-9-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(9-methoxycarbonylfluoren-9-yl)amino]-4-methylpentanoic acid is COC(=O)C1(N[C@@H](CC(C)C)C(=O)O)c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-[(9-methoxycarbonylfluoren-9-yl)amino]-4-methylpentanoic acid?
The InChIKey is SWPWBIOEBAOWPS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23NO4/c1-13(2)12-18(19(23)24)22-21(20(25)26-3)16-10-6-4-8-14(16)15-9-5-7-11-17(15)21/h4-11,13,18,22H,12H2,1-3H3,(H,23,24)/t18-/m0/s1.
What are the key properties of (2S)-2-[(9-methoxycarbonylfluoren-9-yl)amino]-4-methylpentanoic acid?
(2S)-2-[(9-methoxycarbonylfluoren-9-yl)amino]-4-methylpentanoic acid has a molecular weight of 353.42 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(9-methoxycarbonylfluoren-9-yl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 54328450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).