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

C20H20FNO4 — CID 95581147

IUPACmethyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)C[C@H](NC(=O)[C@@H]1COc2ccccc2C1)c1ccc(F)cc1
InChIInChI=1S/C20H20FNO4/c1-25-19(23)11-17(13-6-8-16(21)9-7-13)22-20(24)15-10-14-4-2-3-5-18(14)26-12-15/h2-9,15,17H,10-12H2,1H3,(H,22,24)/t15-,17-/m0/s1
InChIKeyHSSPPKLVGAQESL-RDJZCZTQSA-N
MW357.38 g/mol
LogP2.80
Rot. Bonds5

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

methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate (PubChem CID 95581147) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate
PubChem CID95581147
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Namemethyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)C[C@H](NC(=O)[C@@H]1COc2ccccc2C1)c1ccc(F)cc1
InChIInChI=1S/C20H20FNO4/c1-25-19(23)11-17(13-6-8-16(21)9-7-13)22-20(24)15-10-14-4-2-3-5-18(14)26-12-15/h2-9,15,17H,10-12H2,1H3,(H,22,24)/t15-,17-/m0/s1
InChIKeyHSSPPKLVGAQESL-RDJZCZTQSA-N
XLogP2.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 52534914
methyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-thiophen-2-ylpropanoate
CID 46534361
N-[1-(4-bromophenyl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 134041091
(3S)-3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 129360459
4-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-phenylbutanoic acid
CID 119201079
(2S)-2-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-2-(4-methoxyphenyl)acetic acid
CID 129466355
(3R)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 51927321
N-(4-hydroxybutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 81042134
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
3-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-methyl-3-phenylpropanoic acid
CID 119218779

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate (CID 95581147) is methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate is COC(=O)C[C@H](NC(=O)[C@@H]1COc2ccccc2C1)c1ccc(F)cc1.
What is the InChIKey of methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate?
The InChIKey is HSSPPKLVGAQESL-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H20FNO4/c1-25-19(23)11-17(13-6-8-16(21)9-7-13)22-20(24)15-10-14-4-2-3-5-18(14)26-12-15/h2-9,15,17H,10-12H2,1H3,(H,22,24)/t15-,17-/m0/s1.
What are the key properties of methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate?
methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 357.38 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-fluorophenyl)propanoate is sourced from PubChem (CID 95581147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).