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

C13H15NO5 — CID 107833282

IUPAC(2S)-3-(3,4-dihydro-2H-chromene-4-carbonylamino)-2-hydroxypropanoic acid
SMILESO=C(NC[C@H](O)C(=O)O)C1CCOc2ccccc21
InChIInChI=1S/C13H15NO5/c15-10(13(17)18)7-14-12(16)9-5-6-19-11-4-2-1-3-8(9)11/h1-4,9-10,15H,5-7H2,(H,14,16)(H,17,18)/t9?,10-/m0/s1
InChIKeyCZSPXRIFZVCSFB-AXDSSHIGSA-N
MW265.26 g/mol
LogP0.11
Rot. Bonds4

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

(2S)-3-(3,4-dihydro-2H-chromene-4-carbonylamino)-2-hydroxypropanoic acid (PubChem CID 107833282) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is (2S)-3-(3,4-dihydro-2H-chromene-4-carbonylamino)-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-(3,4-dihydro-2H-chromene-4-carbonylamino)-2-hydroxypropanoic acid
PubChem CID107833282
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name(2S)-3-(3,4-dihydro-2H-chromene-4-carbonylamino)-2-hydroxypropanoic acid
SMILESO=C(NC[C@H](O)C(=O)O)C1CCOc2ccccc21
InChIInChI=1S/C13H15NO5/c15-10(13(17)18)7-14-12(16)9-5-6-19-11-4-2-1-3-8(9)11/h1-4,9-10,15H,5-7H2,(H,14,16)(H,17,18)/t9?,10-/m0/s1
InChIKeyCZSPXRIFZVCSFB-AXDSSHIGSA-N
XLogP0.11
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-2-methylpropanoic acid
CID 124556466
N-[(2S)-2-hydroxypropyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 83030362
2-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]-3-methylbutanoic acid
CID 65220663
N-[2-(methylamino)propyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 103512642
N-[(2R)-2-(ethylamino)propyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 120652271
N-(3-amino-2-methylpropyl)-3,4-dihydro-2H-chromene-4-carboxamide;hydrochloride
CID 119996124
N-(2-phenylethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 110648358
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
N-(3,3-dimethyl-2-oxobutyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 64992086
N-(2-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 63708655
N-[(2-chlorophenyl)methyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 110648124

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-dihydro-2H-chromene-4-carbonylamino)-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-(3,4-dihydro-2H-chromene-4-carbonylamino)-2-hydroxypropanoic acid (CID 107833282) is (2S)-3-(3,4-dihydro-2H-chromene-4-carbonylamino)-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-(3,4-dihydro-2H-chromene-4-carbonylamino)-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-(3,4-dihydro-2H-chromene-4-carbonylamino)-2-hydroxypropanoic acid is O=C(NC[C@H](O)C(=O)O)C1CCOc2ccccc21.
What is the InChIKey of (2S)-3-(3,4-dihydro-2H-chromene-4-carbonylamino)-2-hydroxypropanoic acid?
The InChIKey is CZSPXRIFZVCSFB-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H15NO5/c15-10(13(17)18)7-14-12(16)9-5-6-19-11-4-2-1-3-8(9)11/h1-4,9-10,15H,5-7H2,(H,14,16)(H,17,18)/t9?,10-/m0/s1.
What are the key properties of (2S)-3-(3,4-dihydro-2H-chromene-4-carbonylamino)-2-hydroxypropanoic acid?
(2S)-3-(3,4-dihydro-2H-chromene-4-carbonylamino)-2-hydroxypropanoic acid has a molecular weight of 265.26 g/mol, XLogP of 0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-dihydro-2H-chromene-4-carbonylamino)-2-hydroxypropanoic acid is sourced from PubChem (CID 107833282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).