(2S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid

C21H31FN4O4 — CID 68798337

IUPAC(2S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C21H31FN4O4/c1-13(2)18(24-19(27)14(3)23-4)20(28)26-10-9-25(12-17(26)21(29)30)11-15-5-7-16(22)8-6-15/h5-8,13-14,17-18,23H,9-12H2,1-4H3,(H,24,27)(H,29,30)/t14-,17-,18-/m0/s1
InChIKeyVDCVURFDICNVIN-WBAXXEDZSA-N
MW422.50 g/mol
LogP0.67
Rot. Bonds8

About (2S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid

(2S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid (PubChem CID 68798337) has the molecular formula C21H31FN4O4 and a molecular weight of 422.50 g/mol. Its IUPAC name is (2S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid
PubChem CID68798337
Molecular FormulaC21H31FN4O4
Molecular Weight422.50 g/mol
Exact Mass422.23
IUPAC Name(2S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C21H31FN4O4/c1-13(2)18(24-19(27)14(3)23-4)20(28)26-10-9-25(12-17(26)21(29)30)11-15-5-7-16(22)8-6-15/h5-8,13-14,17-18,23H,9-12H2,1-4H3,(H,24,27)(H,29,30)/t14-,17-,18-/m0/s1
InChIKeyVDCVURFDICNVIN-WBAXXEDZSA-N
XLogP0.67
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid (CID 68798337) is (2S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C(=O)O)C(C)C.
What is the InChIKey of (2S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid?
The InChIKey is VDCVURFDICNVIN-WBAXXEDZSA-N. The full InChI is InChI=1S/C21H31FN4O4/c1-13(2)18(24-19(27)14(3)23-4)20(28)26-10-9-25(12-17(26)21(29)30)11-15-5-7-16(22)8-6-15/h5-8,13-14,17-18,23H,9-12H2,1-4H3,(H,24,27)(H,29,30)/t14-,17-,18-/m0/s1.
What are the key properties of (2S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid?
(2S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid has a molecular weight of 422.50 g/mol, XLogP of 0.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 68798337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).