(2S)-2-[[(2S)-5-amino-2-[fluoro(methyl)amino]pentanoyl]-methylamino]-3-pyridin-3-ylpropanoic acid

C15H23FN4O3 — CID 175991697

IUPAC(2S)-2-[[(2S)-5-amino-2-[fluoro(methyl)amino]pentanoyl]-methylamino]-3-pyridin-3-ylpropanoic acid
SMILESCN(F)[C@@H](CCCN)C(=O)N(C)[C@@H](Cc1cccnc1)C(=O)O
InChIInChI=1S/C15H23FN4O3/c1-19(14(21)12(20(2)16)6-3-7-17)13(15(22)23)9-11-5-4-8-18-10-11/h4-5,8,10,12-13H,3,6-7,9,17H2,1-2H3,(H,22,23)/t12-,13-/m0/s1
InChIKeyDSRPOTIEVRDDTH-STQMWFEESA-N
MW326.37 g/mol
LogP0.46
Rot. Bonds9

About (2S)-2-[[(2S)-5-amino-2-[fluoro(methyl)amino]pentanoyl]-methylamino]-3-pyridin-3-ylpropanoic acid

(2S)-2-[[(2S)-5-amino-2-[fluoro(methyl)amino]pentanoyl]-methylamino]-3-pyridin-3-ylpropanoic acid (PubChem CID 175991697) has the molecular formula C15H23FN4O3 and a molecular weight of 326.37 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-amino-2-[fluoro(methyl)amino]pentanoyl]-methylamino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-5-amino-2-[fluoro(methyl)amino]pentanoyl]-methylamino]-3-pyridin-3-ylpropanoic acid
PubChem CID175991697
Molecular FormulaC15H23FN4O3
Molecular Weight326.37 g/mol
Exact Mass326.18
IUPAC Name(2S)-2-[[(2S)-5-amino-2-[fluoro(methyl)amino]pentanoyl]-methylamino]-3-pyridin-3-ylpropanoic acid
SMILESCN(F)[C@@H](CCCN)C(=O)N(C)[C@@H](Cc1cccnc1)C(=O)O
InChIInChI=1S/C15H23FN4O3/c1-19(14(21)12(20(2)16)6-3-7-17)13(15(22)23)9-11-5-4-8-18-10-11/h4-5,8,10,12-13H,3,6-7,9,17H2,1-2H3,(H,22,23)/t12-,13-/m0/s1
InChIKeyDSRPOTIEVRDDTH-STQMWFEESA-N
XLogP0.46
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-amino-2-[fluoro(methyl)amino]pentanoyl]-methylamino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-5-amino-2-[fluoro(methyl)amino]pentanoyl]-methylamino]-3-pyridin-3-ylpropanoic acid (CID 175991697) is (2S)-2-[[(2S)-5-amino-2-[fluoro(methyl)amino]pentanoyl]-methylamino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-5-amino-2-[fluoro(methyl)amino]pentanoyl]-methylamino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-5-amino-2-[fluoro(methyl)amino]pentanoyl]-methylamino]-3-pyridin-3-ylpropanoic acid is CN(F)[C@@H](CCCN)C(=O)N(C)[C@@H](Cc1cccnc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-5-amino-2-[fluoro(methyl)amino]pentanoyl]-methylamino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is DSRPOTIEVRDDTH-STQMWFEESA-N. The full InChI is InChI=1S/C15H23FN4O3/c1-19(14(21)12(20(2)16)6-3-7-17)13(15(22)23)9-11-5-4-8-18-10-11/h4-5,8,10,12-13H,3,6-7,9,17H2,1-2H3,(H,22,23)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-5-amino-2-[fluoro(methyl)amino]pentanoyl]-methylamino]-3-pyridin-3-ylpropanoic acid?
(2S)-2-[[(2S)-5-amino-2-[fluoro(methyl)amino]pentanoyl]-methylamino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 326.37 g/mol, XLogP of 0.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-5-amino-2-[fluoro(methyl)amino]pentanoyl]-methylamino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 175991697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).