2-[tert-butyl-[1-(3-fluorophenyl)propan-2-yl]amino]acetic acid

C15H22FNO2 — CID 114834825

IUPAC2-[tert-butyl-[1-(3-fluorophenyl)propan-2-yl]amino]acetic acid
SMILESCC(Cc1cccc(F)c1)N(CC(=O)O)C(C)(C)C
InChIInChI=1S/C15H22FNO2/c1-11(8-12-6-5-7-13(16)9-12)17(10-14(18)19)15(2,3)4/h5-7,9,11H,8,10H2,1-4H3,(H,18,19)
InChIKeyKCUKEHKTLBBHRS-UHFFFAOYSA-N
MW267.34 g/mol
LogP2.94
Rot. Bonds5

About 2-[tert-butyl-[1-(3-fluorophenyl)propan-2-yl]amino]acetic acid

2-[tert-butyl-[1-(3-fluorophenyl)propan-2-yl]amino]acetic acid (PubChem CID 114834825) has the molecular formula C15H22FNO2 and a molecular weight of 267.34 g/mol. Its IUPAC name is 2-[tert-butyl-[1-(3-fluorophenyl)propan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-[1-(3-fluorophenyl)propan-2-yl]amino]acetic acid
PubChem CID114834825
Molecular FormulaC15H22FNO2
Molecular Weight267.34 g/mol
Exact Mass267.16
IUPAC Name2-[tert-butyl-[1-(3-fluorophenyl)propan-2-yl]amino]acetic acid
SMILESCC(Cc1cccc(F)c1)N(CC(=O)O)C(C)(C)C
InChIInChI=1S/C15H22FNO2/c1-11(8-12-6-5-7-13(16)9-12)17(10-14(18)19)15(2,3)4/h5-7,9,11H,8,10H2,1-4H3,(H,18,19)
InChIKeyKCUKEHKTLBBHRS-UHFFFAOYSA-N
XLogP2.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[4-(3-fluorophenyl)-3-methylbutanoyl]-(2-methylpropyl)amino]acetic acid
CID 86814558
disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride
CID 174597525
4-(3-fluorophenyl)-2,3-dimethylbutanoic acid
CID 81008506
2-(diethylamino)-3-(3-fluorophenyl)propanoic acid
CID 83969897
2-[ethyl-[3-[[1-(3-fluorophenyl)propan-2-yl-methylcarbamoyl]amino]cyclobutyl]amino]acetic acid
CID 122026375
4-[[[1-(3-fluorophenyl)propan-2-yl-methylcarbamoyl]amino]methyl]benzoic acid
CID 122019912
(2R)-2-[(3-fluorophenyl)methyl]butanedioic acid
CID 96723137
1-fluoro-3-[(2S)-2-methylbutyl]benzene
CID 125477231
2-[[2-[tert-butyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-methylamino]propanoic acid
CID 119913499
ethane;1-fluoro-3-(2-methylpropyl)benzene
CID 142079473
3-(3-fluorophenyl)-2-phosphonopropanoic acid
CID 152753781
2-[2-(3-fluorophenyl)ethylcarbamoyl-propan-2-ylamino]acetic acid
CID 61202292

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-[1-(3-fluorophenyl)propan-2-yl]amino]acetic acid?
The IUPAC name of 2-[tert-butyl-[1-(3-fluorophenyl)propan-2-yl]amino]acetic acid (CID 114834825) is 2-[tert-butyl-[1-(3-fluorophenyl)propan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-[1-(3-fluorophenyl)propan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-[1-(3-fluorophenyl)propan-2-yl]amino]acetic acid is CC(Cc1cccc(F)c1)N(CC(=O)O)C(C)(C)C.
What is the InChIKey of 2-[tert-butyl-[1-(3-fluorophenyl)propan-2-yl]amino]acetic acid?
The InChIKey is KCUKEHKTLBBHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2/c1-11(8-12-6-5-7-13(16)9-12)17(10-14(18)19)15(2,3)4/h5-7,9,11H,8,10H2,1-4H3,(H,18,19).
What are the key properties of 2-[tert-butyl-[1-(3-fluorophenyl)propan-2-yl]amino]acetic acid?
2-[tert-butyl-[1-(3-fluorophenyl)propan-2-yl]amino]acetic acid has a molecular weight of 267.34 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-[1-(3-fluorophenyl)propan-2-yl]amino]acetic acid is sourced from PubChem (CID 114834825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).