(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenoxy)propanoic acid

C16H22FNO5 — CID 170896953

IUPAC(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenoxy)propanoic acid
SMILESCCN(C(=O)OC(C)(C)C)[C@@H](COc1ccccc1F)C(=O)O
InChIInChI=1S/C16H22FNO5/c1-5-18(15(21)23-16(2,3)4)12(14(19)20)10-22-13-9-7-6-8-11(13)17/h6-9,12H,5,10H2,1-4H3,(H,19,20)/t12-/m0/s1
InChIKeyUBRVJMCBQIIRSI-LBPRGKRZSA-N
MW327.35 g/mol
LogP2.91
Rot. Bonds6

About (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenoxy)propanoic acid

(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenoxy)propanoic acid (PubChem CID 170896953) has the molecular formula C16H22FNO5 and a molecular weight of 327.35 g/mol. Its IUPAC name is (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenoxy)propanoic acid
PubChem CID170896953
Molecular FormulaC16H22FNO5
Molecular Weight327.35 g/mol
Exact Mass327.15
IUPAC Name(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenoxy)propanoic acid
SMILESCCN(C(=O)OC(C)(C)C)[C@@H](COc1ccccc1F)C(=O)O
InChIInChI=1S/C16H22FNO5/c1-5-18(15(21)23-16(2,3)4)12(14(19)20)10-22-13-9-7-6-8-11(13)17/h6-9,12H,5,10H2,1-4H3,(H,19,20)/t12-/m0/s1
InChIKeyUBRVJMCBQIIRSI-LBPRGKRZSA-N
XLogP2.91
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-fluoro-2-hydroxyphenyl)acetic acid
CID 107698235
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]-3-sulfanylpropanoic acid
CID 87312954
3-(2-fluorophenoxy)-2-(4-methylphenyl)propanoic acid
CID 117245170
(3R)-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoic acid;2,2,2-trifluoroacetic acid
CID 159062174
2-[[2-(2-fluorophenoxy)acetyl]amino]-3-methoxypropanoic acid
CID 81077110
2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid
CID 172791429
N,N-diethyl-2-(2-fluorophenoxy)acetamide
CID 2178411
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
2-cyclopropyl-3-(2-fluorophenoxy)propanoic acid
CID 117245498
(1-amino-1-phenylethyl) 2-(2-fluorophenoxy)acetate
CID 70557740
(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid
CID 146192524

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenoxy)propanoic acid?
The IUPAC name of (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenoxy)propanoic acid (CID 170896953) is (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenoxy)propanoic acid.
What is the SMILES notation for (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenoxy)propanoic acid?
The canonical SMILES for (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenoxy)propanoic acid is CCN(C(=O)OC(C)(C)C)[C@@H](COc1ccccc1F)C(=O)O.
What is the InChIKey of (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenoxy)propanoic acid?
The InChIKey is UBRVJMCBQIIRSI-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22FNO5/c1-5-18(15(21)23-16(2,3)4)12(14(19)20)10-22-13-9-7-6-8-11(13)17/h6-9,12H,5,10H2,1-4H3,(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenoxy)propanoic acid?
(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenoxy)propanoic acid has a molecular weight of 327.35 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenoxy)propanoic acid is sourced from PubChem (CID 170896953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).