(2R)-3-[[(3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid

C16H21NO5 — CID 97324496

IUPAC(2R)-3-[[(3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc2c(c1)OC[C@@H](C(=O)N(C)C[C@@H](C)C(=O)O)C2
InChIInChI=1S/C16H21NO5/c1-10(16(19)20)8-17(2)15(18)12-6-11-4-5-13(21-3)7-14(11)22-9-12/h4-5,7,10,12H,6,8-9H2,1-3H3,(H,19,20)/t10-,12+/m1/s1
InChIKeyURGQRUQGXJMFJA-PWSUYJOCSA-N
MW307.35 g/mol
LogP1.43
Rot. Bonds5

About (2R)-3-[[(3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid

(2R)-3-[[(3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid (PubChem CID 97324496) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (2R)-3-[[(3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[(3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid
PubChem CID97324496
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(2R)-3-[[(3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc2c(c1)OC[C@@H](C(=O)N(C)C[C@@H](C)C(=O)O)C2
InChIInChI=1S/C16H21NO5/c1-10(16(19)20)8-17(2)15(18)12-6-11-4-5-13(21-3)7-14(11)22-9-12/h4-5,7,10,12H,6,8-9H2,1-3H3,(H,19,20)/t10-,12+/m1/s1
InChIKeyURGQRUQGXJMFJA-PWSUYJOCSA-N
XLogP1.43
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-3-[[(3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid with MolForge

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Related Compounds

(3R)-7-methoxy-N-methyl-N-(thiophen-3-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95050038
(2R)-3-[[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid
CID 124693416
(3S)-7-methoxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 96548155
7-methoxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 49163224
2-[2-(dimethylamino)ethyl-[(3R)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]amino]acetic acid
CID 125153337
2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)-methylamino]propanoic acid
CID 119358196
ethyl (3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 86334083
7-methoxy-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 49193904
methyl (3S)-3-[[(3R)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]amino]butanoate
CID 95335885
methyl 3-[ethyl-[(3R)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoate
CID 94821763
(3R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 52801470
methyl 2-[(7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]acetate
CID 49192126

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of (2R)-3-[[(3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid (CID 97324496) is (2R)-3-[[(3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-[[(3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-[[(3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid is COc1ccc2c(c1)OC[C@@H](C(=O)N(C)C[C@@H](C)C(=O)O)C2.
What is the InChIKey of (2R)-3-[[(3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is URGQRUQGXJMFJA-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H21NO5/c1-10(16(19)20)8-17(2)15(18)12-6-11-4-5-13(21-3)7-14(11)22-9-12/h4-5,7,10,12H,6,8-9H2,1-3H3,(H,19,20)/t10-,12+/m1/s1.
What are the key properties of (2R)-3-[[(3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid?
(2R)-3-[[(3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 307.35 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[(3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 97324496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).