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

C14H17NO4 — CID 124556466

IUPAC(2R)-3-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-2-methylpropanoic acid
SMILESC[C@H](CNC(=O)[C@H]1CCOc2ccccc21)C(=O)O
InChIInChI=1S/C14H17NO4/c1-9(14(17)18)8-15-13(16)11-6-7-19-12-5-3-2-4-10(11)12/h2-5,9,11H,6-8H2,1H3,(H,15,16)(H,17,18)/t9-,11+/m1/s1
InChIKeyVOEKIMWMQBFOCA-KOLCDFICSA-N
MW263.29 g/mol
LogP1.39
Rot. Bonds4

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

(2R)-3-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 124556466) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (2R)-3-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-2-methylpropanoic acid
PubChem CID124556466
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(2R)-3-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-2-methylpropanoic acid
SMILESC[C@H](CNC(=O)[C@H]1CCOc2ccccc21)C(=O)O
InChIInChI=1S/C14H17NO4/c1-9(14(17)18)8-15-13(16)11-6-7-19-12-5-3-2-4-10(11)12/h2-5,9,11H,6-8H2,1H3,(H,15,16)(H,17,18)/t9-,11+/m1/s1
InChIKeyVOEKIMWMQBFOCA-KOLCDFICSA-N
XLogP1.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]-3-methylbutanoic acid
CID 65220663
(2S)-3-(3,4-dihydro-2H-chromene-4-carbonylamino)-2-hydroxypropanoic acid
CID 107833282
N-[(2S)-2-hydroxypropyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 83030362
N-[2-(methylamino)propyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 103512642
N-(3-amino-2-methylpropyl)-3,4-dihydro-2H-chromene-4-carboxamide;hydrochloride
CID 119996124
N-[(2R)-2-(ethylamino)propyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 120652271
N-(2-aminoethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 63710623
(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]butanoic acid
CID 97211252
(2S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]-methylamino]-2-methylpropanoic acid
CID 124556443
N-(1-phenylethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 110648022
N-(2-phenylethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 110648358
2-methyl-3-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)propanoic acid
CID 62674806

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of (2R)-3-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-2-methylpropanoic acid (CID 124556466) is (2R)-3-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-2-methylpropanoic acid is C[C@H](CNC(=O)[C@H]1CCOc2ccccc21)C(=O)O.
What is the InChIKey of (2R)-3-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is VOEKIMWMQBFOCA-KOLCDFICSA-N. The full InChI is InChI=1S/C14H17NO4/c1-9(14(17)18)8-15-13(16)11-6-7-19-12-5-3-2-4-10(11)12/h2-5,9,11H,6-8H2,1H3,(H,15,16)(H,17,18)/t9-,11+/m1/s1.
What are the key properties of (2R)-3-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-2-methylpropanoic acid?
(2R)-3-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 124556466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).