(2S)-2-[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]-3-phenylpropanoic acid

C20H22FNO3 — CID 119366770

IUPAC(2S)-2-[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]-3-phenylpropanoic acid
SMILESCC(CCc1cccc(F)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H22FNO3/c1-14(10-11-16-8-5-9-17(21)12-16)19(23)22-18(20(24)25)13-15-6-3-2-4-7-15/h2-9,12,14,18H,10-11,13H2,1H3,(H,22,23)(H,24,25)/t14?,18-/m0/s1
InChIKeyOKNAKXNBJFRUED-IBYPIGCZSA-N
MW343.40 g/mol
LogP3.21
Rot. Bonds8

About (2S)-2-[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 119366770) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is (2S)-2-[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]-3-phenylpropanoic acid
PubChem CID119366770
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Name(2S)-2-[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]-3-phenylpropanoic acid
SMILESCC(CCc1cccc(F)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H22FNO3/c1-14(10-11-16-8-5-9-17(21)12-16)19(23)22-18(20(24)25)13-15-6-3-2-4-7-15/h2-9,12,14,18H,10-11,13H2,1H3,(H,22,23)(H,24,25)/t14?,18-/m0/s1
InChIKeyOKNAKXNBJFRUED-IBYPIGCZSA-N
XLogP3.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-fluorophenyl)-2-(2-hydroxypropanoylamino)propanoic acid
CID 176961732
2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 155171201
(2S)-2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-fluorophenyl)propanoic acid
CID 135362369
(2S)-2-(2-aminopropanoylamino)-3-(3-fluorophenyl)propanoic acid
CID 135362319
(2R)-2-[[(2R)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 124887788
(2R)-2-[[(2S)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 124887779
(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362053
N-(1-amino-4-methylpentan-2-yl)-4-(3-fluorophenyl)-2-methylbutanamide;hydrochloride
CID 119585743
(2S)-4-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]-2-methylbutanamide
CID 124848839
(2R)-2-benzamido-3-(3-fluorophenyl)propanoic acid
CID 15679298
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
2-[[(2S)-2-aminohexanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362291

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]-3-phenylpropanoic acid (CID 119366770) is (2S)-2-[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]-3-phenylpropanoic acid is CC(CCc1cccc(F)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is OKNAKXNBJFRUED-IBYPIGCZSA-N. The full InChI is InChI=1S/C20H22FNO3/c1-14(10-11-16-8-5-9-17(21)12-16)19(23)22-18(20(24)25)13-15-6-3-2-4-7-15/h2-9,12,14,18H,10-11,13H2,1H3,(H,22,23)(H,24,25)/t14?,18-/m0/s1.
What are the key properties of (2S)-2-[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 343.40 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 119366770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).