(2R)-3-[[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid

C15H18ClNO4 — CID 124693416

IUPAC(2R)-3-[[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid
SMILESC[C@H](CN(C)C(=O)[C@H]1COc2ccc(Cl)cc2C1)C(=O)O
InChIInChI=1S/C15H18ClNO4/c1-9(15(19)20)7-17(2)14(18)11-5-10-6-12(16)3-4-13(10)21-8-11/h3-4,6,9,11H,5,7-8H2,1-2H3,(H,19,20)/t9-,11-/m1/s1
InChIKeyDTRQOQUQKLLETM-MWLCHTKSSA-N
MW311.77 g/mol
LogP2.07
Rot. Bonds4

About (2R)-3-[[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid

(2R)-3-[[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid (PubChem CID 124693416) has the molecular formula C15H18ClNO4 and a molecular weight of 311.77 g/mol. Its IUPAC name is (2R)-3-[[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid
PubChem CID124693416
Molecular FormulaC15H18ClNO4
Molecular Weight311.77 g/mol
Exact Mass311.09
IUPAC Name(2R)-3-[[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid
SMILESC[C@H](CN(C)C(=O)[C@H]1COc2ccc(Cl)cc2C1)C(=O)O
InChIInChI=1S/C15H18ClNO4/c1-9(15(19)20)7-17(2)14(18)11-5-10-6-12(16)3-4-13(10)21-8-11/h3-4,6,9,11H,5,7-8H2,1-2H3,(H,19,20)/t9-,11-/m1/s1
InChIKeyDTRQOQUQKLLETM-MWLCHTKSSA-N
XLogP2.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-3-[[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid with MolForge

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Related Compounds

(2R)-3-[[(3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid
CID 97324496
(3S)-N-[(5-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 8530328
(3S)-6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9093113
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244
ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
6-chloro-N-methyl-N-piperidin-4-yl-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride
CID 119441288
(3R)-6-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 94182242
(3R)-6-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 9090431
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 77002300
N'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 47118648
3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoic acid
CID 124704665
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8645854

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of (2R)-3-[[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid (CID 124693416) is (2R)-3-[[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-[[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-[[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid is C[C@H](CN(C)C(=O)[C@H]1COc2ccc(Cl)cc2C1)C(=O)O.
What is the InChIKey of (2R)-3-[[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is DTRQOQUQKLLETM-MWLCHTKSSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-9(15(19)20)7-17(2)14(18)11-5-10-6-12(16)3-4-13(10)21-8-11/h3-4,6,9,11H,5,7-8H2,1-2H3,(H,19,20)/t9-,11-/m1/s1.
What are the key properties of (2R)-3-[[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid?
(2R)-3-[[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 311.77 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 124693416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).