4-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]butanoic acid

C14H17FN2O4 — CID 122011176

IUPAC4-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)N[C@H]1CCOc2c(F)cccc21
InChIInChI=1S/C14H17FN2O4/c15-10-4-1-3-9-11(6-8-21-13(9)10)17-14(20)16-7-2-5-12(18)19/h1,3-4,11H,2,5-8H2,(H,18,19)(H2,16,17,20)/t11-/m0/s1
InChIKeyOWUFUJWLCSAUBO-NSHDSACASA-N
MW296.30 g/mol
LogP1.81
Rot. Bonds5

About 4-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]butanoic acid

4-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]butanoic acid (PubChem CID 122011176) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is 4-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]butanoic acid
PubChem CID122011176
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name4-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)N[C@H]1CCOc2c(F)cccc21
InChIInChI=1S/C14H17FN2O4/c15-10-4-1-3-9-11(6-8-21-13(9)10)17-14(20)16-7-2-5-12(18)19/h1,3-4,11H,2,5-8H2,(H,18,19)(H2,16,17,20)/t11-/m0/s1
InChIKeyOWUFUJWLCSAUBO-NSHDSACASA-N
XLogP1.81
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3,3-difluorobutyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]urea
CID 154760203
1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(3-hydroxypentyl)urea
CID 110013281
4-[[3-(2-fluorophenyl)cyclobutyl]carbamoylamino]butanoic acid
CID 122012972
4-[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]butanoic acid
CID 122005494
1-(2,2-difluoroethyl)-3-[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]urea
CID 86807127
1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(2-hydroxycyclohexyl)urea
CID 110013261
4-(aminomethyl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]oxane-4-carboxamide;hydrochloride
CID 120936384
1-(3,4-dihydro-2H-chromen-4-yl)-3-[(2-fluorophenyl)methyl]urea
CID 110866066
1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-hydroxyethyl)urea
CID 97083391
4-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674707
1-[2-(aminomethyl)phenyl]-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 136570405
3-[[3-(2-fluorophenyl)cyclobutyl]carbamoylamino]propanoic acid
CID 122012971

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]butanoic acid (CID 122011176) is 4-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)N[C@H]1CCOc2c(F)cccc21.
What is the InChIKey of 4-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]butanoic acid?
The InChIKey is OWUFUJWLCSAUBO-NSHDSACASA-N. The full InChI is InChI=1S/C14H17FN2O4/c15-10-4-1-3-9-11(6-8-21-13(9)10)17-14(20)16-7-2-5-12(18)19/h1,3-4,11H,2,5-8H2,(H,18,19)(H2,16,17,20)/t11-/m0/s1.
What are the key properties of 4-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]butanoic acid?
4-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]butanoic acid has a molecular weight of 296.30 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122011176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).