(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid

C19H18FNO4 — CID 125132862

IUPAC(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1CCOc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C19H18FNO4/c20-13-7-5-12(6-8-13)16(11-18(22)23)21-19(24)15-9-10-25-17-4-2-1-3-14(15)17/h1-8,15-16H,9-11H2,(H,21,24)(H,22,23)/t15-,16+/m1/s1
InChIKeyUAMOTHBLJAFMJB-CVEARBPZSA-N
MW343.35 g/mol
LogP3.02
Rot. Bonds5

About (3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid

(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 125132862) has the molecular formula C19H18FNO4 and a molecular weight of 343.35 g/mol. Its IUPAC name is (3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID125132862
Molecular FormulaC19H18FNO4
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Name(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1CCOc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C19H18FNO4/c20-13-7-5-12(6-8-13)16(11-18(22)23)21-19(24)15-9-10-25-17-4-2-1-3-14(15)17/h1-8,15-16H,9-11H2,(H,21,24)(H,22,23)/t15-,16+/m1/s1
InChIKeyUAMOTHBLJAFMJB-CVEARBPZSA-N
XLogP3.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid with MolForge

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Related Compounds

(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 124695587
(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]butanoic acid
CID 97211252
N-(1-phenylethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 110648022
3-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid
CID 119994936
(3R)-3-(4-fluorophenyl)-3-[[(3R)-oxolane-3-carbonyl]amino]propanoic acid
CID 124704267
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 79246427
3-(cyclooctanecarbonylamino)-3-(4-fluorophenyl)propanoic acid
CID 120513053
(2S)-3-(3,4-dihydro-2H-chromene-4-carbonylamino)-2-hydroxypropanoic acid
CID 107833282
N-(1-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 55248313
(2R)-2-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-4-methoxybutanoic acid
CID 124556456
(E)-2-(3,4-dihydro-2H-chromene-4-carbonylamino)hex-4-enoic acid
CID 120693025
(2R)-3-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-2-methylpropanoic acid
CID 124556466

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 125132862) is (3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is O=C(O)C[C@H](NC(=O)[C@@H]1CCOc2ccccc21)c1ccc(F)cc1.
What is the InChIKey of (3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is UAMOTHBLJAFMJB-CVEARBPZSA-N. The full InChI is InChI=1S/C19H18FNO4/c20-13-7-5-12(6-8-13)16(11-18(22)23)21-19(24)15-9-10-25-17-4-2-1-3-14(15)17/h1-8,15-16H,9-11H2,(H,21,24)(H,22,23)/t15-,16+/m1/s1.
What are the key properties of (3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 343.35 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 125132862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).