methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate

C21H23NO5 — CID 52534914

IUPACmethyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)C[C@H](NC(=O)[C@@H]1COc2ccccc2C1)c1ccc(OC)cc1
InChIInChI=1S/C21H23NO5/c1-25-17-9-7-14(8-10-17)18(12-20(23)26-2)22-21(24)16-11-15-5-3-4-6-19(15)27-13-16/h3-10,16,18H,11-13H2,1-2H3,(H,22,24)/t16-,18-/m0/s1
InChIKeyWWCYDDFBUNYTIZ-WMZOPIPTSA-N
MW369.42 g/mol
LogP2.67
Rot. Bonds6

About methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate

methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 52534914) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
PubChem CID52534914
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Namemethyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)C[C@H](NC(=O)[C@@H]1COc2ccccc2C1)c1ccc(OC)cc1
InChIInChI=1S/C21H23NO5/c1-25-17-9-7-14(8-10-17)18(12-20(23)26-2)22-21(24)16-11-15-5-3-4-6-19(15)27-13-16/h3-10,16,18H,11-13H2,1-2H3,(H,22,24)/t16-,18-/m0/s1
InChIKeyWWCYDDFBUNYTIZ-WMZOPIPTSA-N
XLogP2.67
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate with MolForge

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Related Compounds

methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate
CID 95581147
methyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-thiophen-2-ylpropanoate
CID 46534361
(2S)-2-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-2-(4-methoxyphenyl)acetic acid
CID 129466355
methyl (3S)-3-[[(3R)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]amino]butanoate
CID 95335885
N-[1-(4-bromophenyl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 134041091
(3S)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 30529658
4-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-phenylbutanoic acid
CID 119201079
N-(4-hydroxybutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 81042134
(3S)-N-(3-methoxyphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 40840529
N-(4-chloro-1-methoxybutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 106155714
N-(1-chloro-3-methylbutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 114305640
N-ethyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 42891679

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate (CID 52534914) is methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate is COC(=O)C[C@H](NC(=O)[C@@H]1COc2ccccc2C1)c1ccc(OC)cc1.
What is the InChIKey of methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The InChIKey is WWCYDDFBUNYTIZ-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H23NO5/c1-25-17-9-7-14(8-10-17)18(12-20(23)26-2)22-21(24)16-11-15-5-3-4-6-19(15)27-13-16/h3-10,16,18H,11-13H2,1-2H3,(H,22,24)/t16-,18-/m0/s1.
What are the key properties of methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 369.42 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 52534914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).