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

C15H20FN3O4 — CID 6480968

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(3-fluorophenyl)propanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C15H20FN3O4/c1-8(17)13(20)18-9(2)14(21)19-12(15(22)23)7-10-4-3-5-11(16)6-10/h3-6,8-9,12H,7,17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t8-,9-,12-/m0/s1
InChIKeyKCSJSWKNOVPZAO-AUTRQRHGSA-N
MW325.34 g/mol
LogP-0.21
Rot. Bonds7

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

(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(3-fluorophenyl)propanoic acid (PubChem CID 6480968) has the molecular formula C15H20FN3O4 and a molecular weight of 325.34 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(3-fluorophenyl)propanoic acid
PubChem CID6480968
Molecular FormulaC15H20FN3O4
Molecular Weight325.34 g/mol
Exact Mass325.14
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(3-fluorophenyl)propanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C15H20FN3O4/c1-8(17)13(20)18-9(2)14(21)19-12(15(22)23)7-10-4-3-5-11(16)6-10/h3-6,8-9,12H,7,17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t8-,9-,12-/m0/s1
InChIKeyKCSJSWKNOVPZAO-AUTRQRHGSA-N
XLogP-0.21
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(3-fluorophenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(3-fluorophenyl)propanoic acid (CID 6480968) is (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(3-fluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(3-fluorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(3-fluorophenyl)propanoic acid is C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(3-fluorophenyl)propanoic acid?
The InChIKey is KCSJSWKNOVPZAO-AUTRQRHGSA-N. The full InChI is InChI=1S/C15H20FN3O4/c1-8(17)13(20)18-9(2)14(21)19-12(15(22)23)7-10-4-3-5-11(16)6-10/h3-6,8-9,12H,7,17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t8-,9-,12-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(3-fluorophenyl)propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(3-fluorophenyl)propanoic acid has a molecular weight of 325.34 g/mol, XLogP of -0.21, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 6480968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).