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

C20H21NO4 — CID 124695587

IUPAC(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)[C@@H]1CCOc2ccccc21
InChIInChI=1S/C20H21NO4/c1-13-6-2-3-7-14(13)17(12-19(22)23)21-20(24)16-10-11-25-18-9-5-4-8-15(16)18/h2-9,16-17H,10-12H2,1H3,(H,21,24)(H,22,23)/t16-,17+/m1/s1
InChIKeyIDEXMTNZPWDEDN-SJORKVTESA-N
MW339.39 g/mol
LogP3.19
Rot. Bonds5

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

(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 124695587) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
PubChem CID124695587
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)[C@@H]1CCOc2ccccc21
InChIInChI=1S/C20H21NO4/c1-13-6-2-3-7-14(13)17(12-19(22)23)21-20(24)16-10-11-25-18-9-5-4-8-15(16)18/h2-9,16-17H,10-12H2,1H3,(H,21,24)(H,22,23)/t16-,17+/m1/s1
InChIKeyIDEXMTNZPWDEDN-SJORKVTESA-N
XLogP3.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]butanoic acid
CID 97211252
(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 125132862
(3S)-3-[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 98271190
N-(1-phenylethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 110648022
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 79246427
(3S)-3-(2-methylphenyl)-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid
CID 124695573
N-(1-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 55248313
(E)-2-(3,4-dihydro-2H-chromene-4-carbonylamino)hex-4-enoic acid
CID 120693025
(2R)-2-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-4-methoxybutanoic acid
CID 124556456
(2R)-3-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-2-methylpropanoic acid
CID 124556466
N-[2-(methylamino)propyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 103512642
N-[(2S)-2-hydroxypropyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 83030362

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (CID 124695587) is (3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is Cc1ccccc1[C@H](CC(=O)O)NC(=O)[C@@H]1CCOc2ccccc21.
What is the InChIKey of (3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is IDEXMTNZPWDEDN-SJORKVTESA-N. The full InChI is InChI=1S/C20H21NO4/c1-13-6-2-3-7-14(13)17(12-19(22)23)21-20(24)16-10-11-25-18-9-5-4-8-15(16)18/h2-9,16-17H,10-12H2,1H3,(H,21,24)(H,22,23)/t16-,17+/m1/s1.
What are the key properties of (3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 339.39 g/mol, XLogP of 3.19, 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-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 124695587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).