3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)hex-5-enoic acid

C21H21NO4 — CID 53444995

IUPAC3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)hex-5-enoic acid
SMILESC=CCC(N)C(C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H21NO4/c1-2-7-18(22)19(20(23)24)21(25)26-12-17-15-10-5-3-8-13(15)14-9-4-6-11-16(14)17/h2-6,8-11,17-19H,1,7,12,22H2,(H,23,24)
InChIKeyQTXGYCSWOPTKNC-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.95
Rot. Bonds7

About 3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)hex-5-enoic acid

3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)hex-5-enoic acid (PubChem CID 53444995) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)hex-5-enoic acid.

Molecular Properties

Compound Name3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)hex-5-enoic acid
PubChem CID53444995
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)hex-5-enoic acid
SMILESC=CCC(N)C(C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H21NO4/c1-2-7-18(22)19(20(23)24)21(25)26-12-17-15-10-5-3-8-13(15)14-9-4-6-11-16(14)17/h2-6,8-11,17-19H,1,7,12,22H2,(H,23,24)
InChIKeyQTXGYCSWOPTKNC-UHFFFAOYSA-N
XLogP2.95
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)pentanoic acid
CID 97114151
(2R)-2-[amino(phenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57371029
2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 4052587
(2S)-3-amino-4-(2-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 56923903
3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-iodophenyl)butanoic acid
CID 53444975
(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)butanoic acid
CID 56923916
(2S)-2-[amino-(2-bromophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57350303
(2S)-3-amino-4-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 57349755
(2R)-2-[(S)-amino(naphthalen-1-yl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57376502
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 10569941
(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

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)hex-5-enoic acid?
The IUPAC name of 3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)hex-5-enoic acid (CID 53444995) is 3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)hex-5-enoic acid.
What is the SMILES notation for 3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)hex-5-enoic acid?
The canonical SMILES for 3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)hex-5-enoic acid is C=CCC(N)C(C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)hex-5-enoic acid?
The InChIKey is QTXGYCSWOPTKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-2-7-18(22)19(20(23)24)21(25)26-12-17-15-10-5-3-8-13(15)14-9-4-6-11-16(14)17/h2-6,8-11,17-19H,1,7,12,22H2,(H,23,24).
What are the key properties of 3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)hex-5-enoic acid?
3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)hex-5-enoic acid has a molecular weight of 351.40 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)hex-5-enoic acid is sourced from PubChem (CID 53444995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).