(2S)-2-amino-N-[2-(2-fluorophenoxy)ethyl]butanediamide

C12H16FN3O3 — CID 110482734

IUPAC(2S)-2-amino-N-[2-(2-fluorophenoxy)ethyl]butanediamide
SMILESNC(=O)C[C@H](N)C(=O)NCCOc1ccccc1F
InChIInChI=1S/C12H16FN3O3/c13-8-3-1-2-4-10(8)19-6-5-16-12(18)9(14)7-11(15)17/h1-4,9H,5-7,14H2,(H2,15,17)(H,16,18)/t9-/m0/s1
InChIKeyKDIVDXHOCXVBMP-VIFPVBQESA-N
MW269.28 g/mol
LogP-0.48
Rot. Bonds7

About (2S)-2-amino-N-[2-(2-fluorophenoxy)ethyl]butanediamide

(2S)-2-amino-N-[2-(2-fluorophenoxy)ethyl]butanediamide (PubChem CID 110482734) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(2-fluorophenoxy)ethyl]butanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(2-fluorophenoxy)ethyl]butanediamide
PubChem CID110482734
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name(2S)-2-amino-N-[2-(2-fluorophenoxy)ethyl]butanediamide
SMILESNC(=O)C[C@H](N)C(=O)NCCOc1ccccc1F
InChIInChI=1S/C12H16FN3O3/c13-8-3-1-2-4-10(8)19-6-5-16-12(18)9(14)7-11(15)17/h1-4,9H,5-7,14H2,(H2,15,17)(H,16,18)/t9-/m0/s1
InChIKeyKDIVDXHOCXVBMP-VIFPVBQESA-N
XLogP-0.48
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[2-(2-fluorophenoxy)ethyl]-4-methylpentanamide
CID 110482461
(2R)-2-amino-N-[2-(2-fluorophenoxy)ethyl]propanamide;hydrochloride
CID 119266845
N-[2-(2-fluorophenoxy)ethyl]-2-methylpropanamide
CID 110478459
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
N-[2-(2-fluorophenoxy)ethyl]-3,4-dimethoxybenzamide
CID 610361
1-[2-(2-fluorophenoxy)ethyl]-3-pentylurea
CID 112970219
2-amino-N-[2-(2-tert-butylphenoxy)ethyl]-3-methoxypropanamide
CID 120989442
(2S)-2-amino-4-methyl-N-(2-naphthalen-1-yloxyethyl)pentanamide
CID 119738781
2-(4-bromophenoxy)-N-[2-(2-fluorophenoxy)ethyl]propanamide
CID 18113570
1-[2-(2-fluorophenoxy)ethyl]-3-phenylurea
CID 43010864
N-[2-(2-fluorophenoxy)ethyl]-2-(2-methylphenoxy)acetamide
CID 18113601
2-(2-ethoxyphenoxy)-N-[2-(2-fluorophenoxy)ethyl]acetamide
CID 8961012

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(2-fluorophenoxy)ethyl]butanediamide?
The IUPAC name of (2S)-2-amino-N-[2-(2-fluorophenoxy)ethyl]butanediamide (CID 110482734) is (2S)-2-amino-N-[2-(2-fluorophenoxy)ethyl]butanediamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(2-fluorophenoxy)ethyl]butanediamide?
The canonical SMILES for (2S)-2-amino-N-[2-(2-fluorophenoxy)ethyl]butanediamide is NC(=O)C[C@H](N)C(=O)NCCOc1ccccc1F.
What is the InChIKey of (2S)-2-amino-N-[2-(2-fluorophenoxy)ethyl]butanediamide?
The InChIKey is KDIVDXHOCXVBMP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16FN3O3/c13-8-3-1-2-4-10(8)19-6-5-16-12(18)9(14)7-11(15)17/h1-4,9H,5-7,14H2,(H2,15,17)(H,16,18)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(2-fluorophenoxy)ethyl]butanediamide?
(2S)-2-amino-N-[2-(2-fluorophenoxy)ethyl]butanediamide has a molecular weight of 269.28 g/mol, XLogP of -0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(2-fluorophenoxy)ethyl]butanediamide is sourced from PubChem (CID 110482734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).