2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-(2-oxopiperidin-3-yl)propanoic acid

C14H24FN3O4 — CID 175458427

IUPAC2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-(2-oxopiperidin-3-yl)propanoic acid
SMILESCC(C)(F)CC(N)C(=O)NC(CC1CCCNC1=O)C(=O)O
InChIInChI=1S/C14H24FN3O4/c1-14(2,15)7-9(16)12(20)18-10(13(21)22)6-8-4-3-5-17-11(8)19/h8-10H,3-7,16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)
InChIKeyDQYITMNMDKFTRU-UHFFFAOYSA-N
MW317.36 g/mol
LogP-0.06
Rot. Bonds7

About 2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-(2-oxopiperidin-3-yl)propanoic acid

2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-(2-oxopiperidin-3-yl)propanoic acid (PubChem CID 175458427) has the molecular formula C14H24FN3O4 and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-(2-oxopiperidin-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-(2-oxopiperidin-3-yl)propanoic acid
PubChem CID175458427
Molecular FormulaC14H24FN3O4
Molecular Weight317.36 g/mol
Exact Mass317.18
IUPAC Name2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-(2-oxopiperidin-3-yl)propanoic acid
SMILESCC(C)(F)CC(N)C(=O)NC(CC1CCCNC1=O)C(=O)O
InChIInChI=1S/C14H24FN3O4/c1-14(2,15)7-9(16)12(20)18-10(13(21)22)6-8-4-3-5-17-11(8)19/h8-10H,3-7,16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)
InChIKeyDQYITMNMDKFTRU-UHFFFAOYSA-N
XLogP-0.06
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-(2-oxopiperidin-3-yl)propanoic acid?
The IUPAC name of 2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-(2-oxopiperidin-3-yl)propanoic acid (CID 175458427) is 2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-(2-oxopiperidin-3-yl)propanoic acid.
What is the SMILES notation for 2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-(2-oxopiperidin-3-yl)propanoic acid?
The canonical SMILES for 2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-(2-oxopiperidin-3-yl)propanoic acid is CC(C)(F)CC(N)C(=O)NC(CC1CCCNC1=O)C(=O)O.
What is the InChIKey of 2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-(2-oxopiperidin-3-yl)propanoic acid?
The InChIKey is DQYITMNMDKFTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24FN3O4/c1-14(2,15)7-9(16)12(20)18-10(13(21)22)6-8-4-3-5-17-11(8)19/h8-10H,3-7,16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22).
What are the key properties of 2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-(2-oxopiperidin-3-yl)propanoic acid?
2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-(2-oxopiperidin-3-yl)propanoic acid has a molecular weight of 317.36 g/mol, XLogP of -0.06, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-(2-oxopiperidin-3-yl)propanoic acid is sourced from PubChem (CID 175458427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).