methyl 2-[[(3R)-6-(butanoylamino)-3,4-dihydro-2H-chromene-3-carbonyl]amino]acetate

C17H22N2O5 — CID 95091078

IUPACmethyl 2-[[(3R)-6-(butanoylamino)-3,4-dihydro-2H-chromene-3-carbonyl]amino]acetate
SMILESCCCC(=O)Nc1ccc2c(c1)C[C@@H](C(=O)NCC(=O)OC)CO2
InChIInChI=1S/C17H22N2O5/c1-3-4-15(20)19-13-5-6-14-11(8-13)7-12(10-24-14)17(22)18-9-16(21)23-2/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,18,22)(H,19,20)/t12-/m1/s1
InChIKeyBSUPDPBEBVREGD-GFCCVEGCSA-N
MW334.37 g/mol
LogP1.27
Rot. Bonds6

About methyl 2-[[(3R)-6-(butanoylamino)-3,4-dihydro-2H-chromene-3-carbonyl]amino]acetate

methyl 2-[[(3R)-6-(butanoylamino)-3,4-dihydro-2H-chromene-3-carbonyl]amino]acetate (PubChem CID 95091078) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is methyl 2-[[(3R)-6-(butanoylamino)-3,4-dihydro-2H-chromene-3-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(3R)-6-(butanoylamino)-3,4-dihydro-2H-chromene-3-carbonyl]amino]acetate
PubChem CID95091078
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Namemethyl 2-[[(3R)-6-(butanoylamino)-3,4-dihydro-2H-chromene-3-carbonyl]amino]acetate
SMILESCCCC(=O)Nc1ccc2c(c1)C[C@@H](C(=O)NCC(=O)OC)CO2
InChIInChI=1S/C17H22N2O5/c1-3-4-15(20)19-13-5-6-14-11(8-13)7-12(10-24-14)17(22)18-9-16(21)23-2/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,18,22)(H,19,20)/t12-/m1/s1
InChIKeyBSUPDPBEBVREGD-GFCCVEGCSA-N
XLogP1.27
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[(3R)-6-(butanoylamino)-3,4-dihydro-2H-chromene-3-carbonyl]amino]acetate with MolForge

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Related Compounds

(3S)-N-[(4-methylphenyl)methyl]-6-(pentanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091269
(3R)-N-[(4-methylphenyl)methyl]-6-(pentanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091270
(3S)-6-(pentanoylamino)-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091271
N-[(4-methylphenyl)methyl]-6-(propanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
CID 53123403
methyl 2-[(7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]acetate
CID 49192126
(3S)-N-(2-methoxyethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091237
6-methoxy-N-propyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578230
(3R)-6-(pentanoylamino)-N-[(2S)-4-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091266
6-[(4-fluorobenzoyl)amino]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 53123288
(3S)-6-[(4-chlorobenzoyl)amino]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091521
6-acetamido-N-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 53123420
(3S)-N-(cyclohexylmethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091251

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3R)-6-(butanoylamino)-3,4-dihydro-2H-chromene-3-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[(3R)-6-(butanoylamino)-3,4-dihydro-2H-chromene-3-carbonyl]amino]acetate (CID 95091078) is methyl 2-[[(3R)-6-(butanoylamino)-3,4-dihydro-2H-chromene-3-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(3R)-6-(butanoylamino)-3,4-dihydro-2H-chromene-3-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[(3R)-6-(butanoylamino)-3,4-dihydro-2H-chromene-3-carbonyl]amino]acetate is CCCC(=O)Nc1ccc2c(c1)C[C@@H](C(=O)NCC(=O)OC)CO2.
What is the InChIKey of methyl 2-[[(3R)-6-(butanoylamino)-3,4-dihydro-2H-chromene-3-carbonyl]amino]acetate?
The InChIKey is BSUPDPBEBVREGD-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-3-4-15(20)19-13-5-6-14-11(8-13)7-12(10-24-14)17(22)18-9-16(21)23-2/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,18,22)(H,19,20)/t12-/m1/s1.
What are the key properties of methyl 2-[[(3R)-6-(butanoylamino)-3,4-dihydro-2H-chromene-3-carbonyl]amino]acetate?
methyl 2-[[(3R)-6-(butanoylamino)-3,4-dihydro-2H-chromene-3-carbonyl]amino]acetate has a molecular weight of 334.37 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3R)-6-(butanoylamino)-3,4-dihydro-2H-chromene-3-carbonyl]amino]acetate is sourced from PubChem (CID 95091078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).