methyl (3S)-3-[[(3R)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]amino]butanoate

C16H21NO5 — CID 95335885

IUPACmethyl (3S)-3-[[(3R)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]amino]butanoate
SMILESCOC(=O)C[C@H](C)NC(=O)[C@H]1COc2cc(OC)ccc2C1
InChIInChI=1S/C16H21NO5/c1-10(6-15(18)21-3)17-16(19)12-7-11-4-5-13(20-2)8-14(11)22-9-12/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,17,19)/t10-,12+/m0/s1
InChIKeyVBMIEHPIVSAZQJ-CMPLNLGQSA-N
MW307.35 g/mol
LogP1.31
Rot. Bonds5

About methyl (3S)-3-[[(3R)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]amino]butanoate

methyl (3S)-3-[[(3R)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]amino]butanoate (PubChem CID 95335885) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl (3S)-3-[[(3R)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[(3R)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]amino]butanoate
PubChem CID95335885
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namemethyl (3S)-3-[[(3R)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]amino]butanoate
SMILESCOC(=O)C[C@H](C)NC(=O)[C@H]1COc2cc(OC)ccc2C1
InChIInChI=1S/C16H21NO5/c1-10(6-15(18)21-3)17-16(19)12-7-11-4-5-13(20-2)8-14(11)22-9-12/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,17,19)/t10-,12+/m0/s1
InChIKeyVBMIEHPIVSAZQJ-CMPLNLGQSA-N
XLogP1.31
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]acetate
CID 49192126
7-methoxy-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 49193904
methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 52534914
(3S)-N-[(2R)-2-hydroxy-2-phenylethyl]-7-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 94823597
(3S)-N-[(2S)-2-hydroxy-2-phenylethyl]-7-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 94823599
ethyl (3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 86334083
6-methoxy-N-[2-(methylamino)propyl]-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride
CID 120827730
methyl 3-[ethyl-[(3R)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoate
CID 94821763
2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-3-methylbutanoic acid
CID 119348268
(2R)-3-[[(3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid
CID 97324496
(3S)-N-[2-(4-fluorophenoxy)ethyl]-7-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 95050059
N-[(2R)-2-(ethylamino)propyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride
CID 120652296

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(3R)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]amino]butanoate?
The IUPAC name of methyl (3S)-3-[[(3R)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]amino]butanoate (CID 95335885) is methyl (3S)-3-[[(3R)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]amino]butanoate.
What is the SMILES notation for methyl (3S)-3-[[(3R)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]amino]butanoate?
The canonical SMILES for methyl (3S)-3-[[(3R)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]amino]butanoate is COC(=O)C[C@H](C)NC(=O)[C@H]1COc2cc(OC)ccc2C1.
What is the InChIKey of methyl (3S)-3-[[(3R)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]amino]butanoate?
The InChIKey is VBMIEHPIVSAZQJ-CMPLNLGQSA-N. The full InChI is InChI=1S/C16H21NO5/c1-10(6-15(18)21-3)17-16(19)12-7-11-4-5-13(20-2)8-14(11)22-9-12/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,17,19)/t10-,12+/m0/s1.
What are the key properties of methyl (3S)-3-[[(3R)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]amino]butanoate?
methyl (3S)-3-[[(3R)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]amino]butanoate has a molecular weight of 307.35 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[(3R)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]amino]butanoate is sourced from PubChem (CID 95335885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).