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

C15H19NO4 — CID 124556443

IUPAC(2S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]-methylamino]-2-methylpropanoic acid
SMILESC[C@@H](CN(C)C(=O)[C@@H]1CCOc2ccccc21)C(=O)O
InChIInChI=1S/C15H19NO4/c1-10(15(18)19)9-16(2)14(17)12-7-8-20-13-6-4-3-5-11(12)13/h3-6,10,12H,7-9H2,1-2H3,(H,18,19)/t10-,12+/m0/s1
InChIKeyNAKKJNQGKCRSNB-CMPLNLGQSA-N
MW277.32 g/mol
LogP1.73
Rot. Bonds4

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

(2S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]-methylamino]-2-methylpropanoic acid (PubChem CID 124556443) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]-methylamino]-2-methylpropanoic acid
PubChem CID124556443
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(2S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]-methylamino]-2-methylpropanoic acid
SMILESC[C@@H](CN(C)C(=O)[C@@H]1CCOc2ccccc21)C(=O)O
InChIInChI=1S/C15H19NO4/c1-10(15(18)19)9-16(2)14(17)12-7-8-20-13-6-4-3-5-11(12)13/h3-6,10,12H,7-9H2,1-2H3,(H,18,19)/t10-,12+/m0/s1
InChIKeyNAKKJNQGKCRSNB-CMPLNLGQSA-N
XLogP1.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-2-methylpropanoic acid
CID 124556466
N-(3-amino-4-methylpentyl)-N-methyl-3,4-dihydro-2H-chromene-4-carboxamide
CID 81485803
2-[3,4-dihydro-2H-chromene-4-carbonyl(2-methylpropyl)amino]acetic acid
CID 63708820
N-(3-aminopropyl)-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 63708282
N-(1-cyanopropan-2-yl)-N-methyl-3,4-dihydro-2H-chromene-4-carboxamide
CID 63297027
1-[2-[3,4-dihydro-2H-chromene-4-carbonyl(methyl)amino]acetyl]piperidine-4-carboxylic acid
CID 119236272
1-(3,4-dihydro-2H-chromen-4-yl)-2-methylpentan-1-one
CID 55227243
2-[3,4-dihydro-2H-chromene-4-carbonyl(ethyl)amino]acetic acid
CID 63709185
(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]butanoic acid
CID 97211252
N-[(2S)-2-hydroxypropyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 83030362
2-[1-(3,4-dihydro-2H-chromene-4-carbonyl)azetidin-3-yl]propanoic acid
CID 116680981
2-methyl-3-[methyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]propanoic acid
CID 119228113

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]-methylamino]-2-methylpropanoic acid (CID 124556443) is (2S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]-methylamino]-2-methylpropanoic acid is C[C@@H](CN(C)C(=O)[C@@H]1CCOc2ccccc21)C(=O)O.
What is the InChIKey of (2S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is NAKKJNQGKCRSNB-CMPLNLGQSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10(15(18)19)9-16(2)14(17)12-7-8-20-13-6-4-3-5-11(12)13/h3-6,10,12H,7-9H2,1-2H3,(H,18,19)/t10-,12+/m0/s1.
What are the key properties of (2S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]-methylamino]-2-methylpropanoic acid?
(2S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 124556443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).