(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(3-methylphenyl)butanoic acid

C26H25NO4 — CID 56923907

IUPAC(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(3-methylphenyl)butanoic acid
SMILESCc1cccc(CC(N)[C@@H](C(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C26H25NO4/c1-16-7-6-8-17(13-16)14-23(27)24(25(28)29)26(30)31-15-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-13,22-24H,14-15,27H2,1H3,(H,28,29)/t23?,24-/m0/s1
InChIKeyNGRVBOVTIXXLHJ-CGAIIQECSA-N
MW415.49 g/mol
LogP3.92
Rot. Bonds7

About (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(3-methylphenyl)butanoic acid

(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(3-methylphenyl)butanoic acid (PubChem CID 56923907) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(3-methylphenyl)butanoic acid.

Molecular Properties

Compound Name(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(3-methylphenyl)butanoic acid
PubChem CID56923907
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(3-methylphenyl)butanoic acid
SMILESCc1cccc(CC(N)[C@@H](C(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C26H25NO4/c1-16-7-6-8-17(13-16)14-23(27)24(25(28)29)26(30)31-15-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-13,22-24H,14-15,27H2,1H3,(H,28,29)/t23?,24-/m0/s1
InChIKeyNGRVBOVTIXXLHJ-CGAIIQECSA-N
XLogP3.92
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-amino-4-(3-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 56923908
3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(3-fluorophenyl)butanoic acid
CID 53445004
(2S)-3-amino-4-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 57349755
(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)butanoic acid
CID 56923916
3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-iodophenyl)butanoic acid
CID 53444975
(2R,3R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)pentanoic acid
CID 97114151
(2S)-3-amino-4-(2-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 56923903
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylphenyl)butanoic acid
CID 155128041
(2R)-2-[amino(phenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57371029
3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)hex-5-enoic acid
CID 53444995
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(3-methylphenyl)pentanoic acid
CID 154726742
(2S)-2-[amino-(3-methoxyphenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57363693

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(3-methylphenyl)butanoic acid?
The IUPAC name of (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(3-methylphenyl)butanoic acid (CID 56923907) is (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(3-methylphenyl)butanoic acid.
What is the SMILES notation for (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(3-methylphenyl)butanoic acid?
The canonical SMILES for (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(3-methylphenyl)butanoic acid is Cc1cccc(CC(N)[C@@H](C(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(3-methylphenyl)butanoic acid?
The InChIKey is NGRVBOVTIXXLHJ-CGAIIQECSA-N. The full InChI is InChI=1S/C26H25NO4/c1-16-7-6-8-17(13-16)14-23(27)24(25(28)29)26(30)31-15-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-13,22-24H,14-15,27H2,1H3,(H,28,29)/t23?,24-/m0/s1.
What are the key properties of (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(3-methylphenyl)butanoic acid?
(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(3-methylphenyl)butanoic acid has a molecular weight of 415.49 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(3-methylphenyl)butanoic acid is sourced from PubChem (CID 56923907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).