(2S)-6-amino-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]hexanoic acid;hydrochloride

C15H20ClFN2O3 — CID 67130502

IUPAC(2S)-6-amino-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]hexanoic acid;hydrochloride
SMILESCl.NCCCC[C@H](NC(=O)/C=C/c1ccccc1F)C(=O)O
InChIInChI=1S/C15H19FN2O3.ClH/c16-12-6-2-1-5-11(12)8-9-14(19)18-13(15(20)21)7-3-4-10-17;/h1-2,5-6,8-9,13H,3-4,7,10,17H2,(H,18,19)(H,20,21);1H/b9-8+;/t13-;/m0./s1
InChIKeySYGBKPLLXLORSV-YVFOYGSLSA-N
MW330.79 g/mol
LogP1.96
Rot. Bonds8

About (2S)-6-amino-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]hexanoic acid;hydrochloride

(2S)-6-amino-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]hexanoic acid;hydrochloride (PubChem CID 67130502) has the molecular formula C15H20ClFN2O3 and a molecular weight of 330.79 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]hexanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]hexanoic acid;hydrochloride
PubChem CID67130502
Molecular FormulaC15H20ClFN2O3
Molecular Weight330.79 g/mol
Exact Mass330.11
IUPAC Name(2S)-6-amino-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]hexanoic acid;hydrochloride
SMILESCl.NCCCC[C@H](NC(=O)/C=C/c1ccccc1F)C(=O)O
InChIInChI=1S/C15H19FN2O3.ClH/c16-12-6-2-1-5-11(12)8-9-14(19)18-13(15(20)21)7-3-4-10-17;/h1-2,5-6,8-9,13H,3-4,7,10,17H2,(H,18,19)(H,20,21);1H/b9-8+;/t13-;/m0./s1
InChIKeySYGBKPLLXLORSV-YVFOYGSLSA-N
XLogP1.96
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]butanedioic acid
CID 78910331
(2R)-5-amino-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-5-oxopentanoic acid
CID 107829734
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid
CID 60657043
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630603
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 43238672
(2S)-6-amino-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]hexanoic acid
CID 69482345
methyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9277808
(2R)-2-[3-(2-fluorophenyl)prop-2-enoylamino]propanoic acid
CID 78972924
(2S)-6-amino-2-[[(E)-but-2-enoyl]amino]hexanoic acid
CID 22838750
2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-methoxypentanoic acid
CID 81085473
(E)-3-(2-fluorophenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315117
(E)-3-(2-fluorophenyl)prop-2-enehydrazide
CID 43236608

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]hexanoic acid;hydrochloride?
The IUPAC name of (2S)-6-amino-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]hexanoic acid;hydrochloride (CID 67130502) is (2S)-6-amino-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]hexanoic acid;hydrochloride.
What is the SMILES notation for (2S)-6-amino-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]hexanoic acid;hydrochloride?
The canonical SMILES for (2S)-6-amino-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]hexanoic acid;hydrochloride is Cl.NCCCC[C@H](NC(=O)/C=C/c1ccccc1F)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]hexanoic acid;hydrochloride?
The InChIKey is SYGBKPLLXLORSV-YVFOYGSLSA-N. The full InChI is InChI=1S/C15H19FN2O3.ClH/c16-12-6-2-1-5-11(12)8-9-14(19)18-13(15(20)21)7-3-4-10-17;/h1-2,5-6,8-9,13H,3-4,7,10,17H2,(H,18,19)(H,20,21);1H/b9-8+;/t13-;/m0./s1.
What are the key properties of (2S)-6-amino-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]hexanoic acid;hydrochloride?
(2S)-6-amino-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]hexanoic acid;hydrochloride has a molecular weight of 330.79 g/mol, XLogP of 1.96, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]hexanoic acid;hydrochloride is sourced from PubChem (CID 67130502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).