(2S)-2-(ethoxycarbonylamino)-3-(4-fluorophenyl)propanoic acid;hydrochloride

C12H15ClFNO4 — CID 174493268

IUPAC(2S)-2-(ethoxycarbonylamino)-3-(4-fluorophenyl)propanoic acid;hydrochloride
SMILESCCOC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)O.Cl
InChIInChI=1S/C12H14FNO4.ClH/c1-2-18-12(17)14-10(11(15)16)7-8-3-5-9(13)6-4-8;/h3-6,10H,2,7H2,1H3,(H,14,17)(H,15,16);1H/t10-;/m0./s1
InChIKeyLCQSCAHGKWITKX-PPHPATTJSA-N
MW291.71 g/mol
LogP1.99
Rot. Bonds5

About (2S)-2-(ethoxycarbonylamino)-3-(4-fluorophenyl)propanoic acid;hydrochloride

(2S)-2-(ethoxycarbonylamino)-3-(4-fluorophenyl)propanoic acid;hydrochloride (PubChem CID 174493268) has the molecular formula C12H15ClFNO4 and a molecular weight of 291.71 g/mol. Its IUPAC name is (2S)-2-(ethoxycarbonylamino)-3-(4-fluorophenyl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(ethoxycarbonylamino)-3-(4-fluorophenyl)propanoic acid;hydrochloride
PubChem CID174493268
Molecular FormulaC12H15ClFNO4
Molecular Weight291.71 g/mol
Exact Mass291.07
IUPAC Name(2S)-2-(ethoxycarbonylamino)-3-(4-fluorophenyl)propanoic acid;hydrochloride
SMILESCCOC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)O.Cl
InChIInChI=1S/C12H14FNO4.ClH/c1-2-18-12(17)14-10(11(15)16)7-8-3-5-9(13)6-4-8;/h3-6,10H,2,7H2,1H3,(H,14,17)(H,15,16);1H/t10-;/m0./s1
InChIKeyLCQSCAHGKWITKX-PPHPATTJSA-N
XLogP1.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.71
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(4-bromophenyl)-2-(ethoxycarbonylamino)propanoic acid
CID 174659281
(2S)-2-(ethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 142706583
2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 13488140
methyl 2-(ethoxycarbonylamino)-3-(4-methylphenyl)propanoate
CID 134397352
2-[(2-amino-3-methylbutanoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 155171197
3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 132893045
ethyl 3-(4-chlorophenyl)-2-(ethoxycarbonylamino)propanoate
CID 11001050
(2R)-2-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 155171165
(2R)-2-[(3-fluoro-2,2-dimethylpropanoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 175805985
2-[[(E)-but-2-enoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 117061276
methyl (2S)-2-(ethoxycarbonylamino)-3-(4-iodophenyl)propanoate
CID 86276354
ethyl N-(1-hydrazinyl-1-oxo-3-phenylpropan-2-yl)carbamate
CID 102520251

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ethoxycarbonylamino)-3-(4-fluorophenyl)propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-(ethoxycarbonylamino)-3-(4-fluorophenyl)propanoic acid;hydrochloride (CID 174493268) is (2S)-2-(ethoxycarbonylamino)-3-(4-fluorophenyl)propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-(ethoxycarbonylamino)-3-(4-fluorophenyl)propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-(ethoxycarbonylamino)-3-(4-fluorophenyl)propanoic acid;hydrochloride is CCOC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)O.Cl.
What is the InChIKey of (2S)-2-(ethoxycarbonylamino)-3-(4-fluorophenyl)propanoic acid;hydrochloride?
The InChIKey is LCQSCAHGKWITKX-PPHPATTJSA-N. The full InChI is InChI=1S/C12H14FNO4.ClH/c1-2-18-12(17)14-10(11(15)16)7-8-3-5-9(13)6-4-8;/h3-6,10H,2,7H2,1H3,(H,14,17)(H,15,16);1H/t10-;/m0./s1.
What are the key properties of (2S)-2-(ethoxycarbonylamino)-3-(4-fluorophenyl)propanoic acid;hydrochloride?
(2S)-2-(ethoxycarbonylamino)-3-(4-fluorophenyl)propanoic acid;hydrochloride has a molecular weight of 291.71 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(ethoxycarbonylamino)-3-(4-fluorophenyl)propanoic acid;hydrochloride is sourced from PubChem (CID 174493268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).