2-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-methylsulfanylbutanoic acid

C15H19NO4S — CID 43241896

IUPAC2-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C1COc2ccccc2C1)C(=O)O
InChIInChI=1S/C15H19NO4S/c1-21-7-6-12(15(18)19)16-14(17)11-8-10-4-2-3-5-13(10)20-9-11/h2-5,11-12H,6-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyNYANGEIVAHEODW-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.56
Rot. Bonds6

About 2-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-methylsulfanylbutanoic acid

2-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-methylsulfanylbutanoic acid (PubChem CID 43241896) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-methylsulfanylbutanoic acid
PubChem CID43241896
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name2-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C1COc2ccccc2C1)C(=O)O
InChIInChI=1S/C15H19NO4S/c1-21-7-6-12(15(18)19)16-14(17)11-8-10-4-2-3-5-13(10)20-9-11/h2-5,11-12H,6-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyNYANGEIVAHEODW-UHFFFAOYSA-N
XLogP1.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid
CID 107126374
N-(4-hydroxybutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 81042134
2-(3,4-dihydro-2H-chromene-3-carbonylamino)-3,3-dimethylbutanoic acid
CID 43467724
(2R)-4-methylsulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid
CID 104909362
2-cyclopropyl-2-(3,4-dihydro-2H-chromene-3-carbonylamino)acetic acid
CID 62697656
N-ethyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 42891679
3-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-methyl-3-phenylpropanoic acid
CID 119218779
N-(1-chloro-4-methylpentan-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 106354878
N-(1-chloro-3-methylbutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 114305640
4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-methylbutanoic acid
CID 81064741
(2S)-2-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-2-(4-methoxyphenyl)acetic acid
CID 129466355
(2S)-2-amino-N-(3,4-dihydro-2H-chromen-3-yl)-4-methylsulfanylbutanamide
CID 119295189

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-methylsulfanylbutanoic acid (CID 43241896) is 2-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C1COc2ccccc2C1)C(=O)O.
What is the InChIKey of 2-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is NYANGEIVAHEODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-21-7-6-12(15(18)19)16-14(17)11-8-10-4-2-3-5-13(10)20-9-11/h2-5,11-12H,6-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-methylsulfanylbutanoic acid?
2-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 309.39 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43241896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).