(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3-fluorophenyl)propanoic acid

C17H17FN2O3 — CID 135362053

IUPAC(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3-fluorophenyl)propanoic acid
SMILESN[C@H](C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)O)c1ccccc1
InChIInChI=1S/C17H17FN2O3/c18-13-8-4-5-11(9-13)10-14(17(22)23)20-16(21)15(19)12-6-2-1-3-7-12/h1-9,14-15H,10,19H2,(H,20,21)(H,22,23)/t14-,15-/m0/s1
InChIKeyWUICMTIFMWGPMS-GJZGRUSLSA-N
MW316.33 g/mol
LogP1.64
Rot. Bonds6

About (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3-fluorophenyl)propanoic acid

(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3-fluorophenyl)propanoic acid (PubChem CID 135362053) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3-fluorophenyl)propanoic acid
PubChem CID135362053
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3-fluorophenyl)propanoic acid
SMILESN[C@H](C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)O)c1ccccc1
InChIInChI=1S/C17H17FN2O3/c18-13-8-4-5-11(9-13)10-14(17(22)23)20-16(21)15(19)12-6-2-1-3-7-12/h1-9,14-15H,10,19H2,(H,20,21)(H,22,23)/t14-,15-/m0/s1
InChIKeyWUICMTIFMWGPMS-GJZGRUSLSA-N
XLogP1.64
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-fluorophenyl)propanoic acid
CID 135362369
2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 155171201
(2S)-2-(2-aminopropanoylamino)-3-(3-fluorophenyl)propanoic acid
CID 135362319
3-(3-fluorophenyl)-2-(2-hydroxypropanoylamino)propanoic acid
CID 176961732
(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362376
2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362117
2-[(2-aminoacetyl)amino]-3-(3-fluorophenyl)propanoic acid
CID 140933508
2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 155171159
(2R)-2-benzamido-3-(3-fluorophenyl)propanoic acid
CID 15679298
2-[[(2S)-2-aminohexanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362291
(2S)-2-[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 119366770
(2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid
CID 172693012

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3-fluorophenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3-fluorophenyl)propanoic acid (CID 135362053) is (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3-fluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3-fluorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3-fluorophenyl)propanoic acid is N[C@H](C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3-fluorophenyl)propanoic acid?
The InChIKey is WUICMTIFMWGPMS-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H17FN2O3/c18-13-8-4-5-11(9-13)10-14(17(22)23)20-16(21)15(19)12-6-2-1-3-7-12/h1-9,14-15H,10,19H2,(H,20,21)(H,22,23)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3-fluorophenyl)propanoic acid?
(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3-fluorophenyl)propanoic acid has a molecular weight of 316.33 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 135362053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).