(2S)-2-[[(Z)-2-[[5-fluoro-6-[(hydroxymethylamino)methyl]pyridine-2-carbonyl]amino]-1-hydroxybut-2-enyl]amino]-3-methylbutanoic acid

C17H25FN4O5 — CID 138486057

About (2S)-2-[[(Z)-2-[[5-fluoro-6-[(hydroxymethylamino)methyl]pyridine-2-carbonyl]amino]-1-hydroxybut-2-enyl]amino]-3-methylbutanoic acid

(2S)-2-[[(Z)-2-[[5-fluoro-6-[(hydroxymethylamino)methyl]pyridine-2-carbonyl]amino]-1-hydroxybut-2-enyl]amino]-3-methylbutanoic acid (PubChem CID 138486057) has the molecular formula C17H25FN4O5 and a molecular weight of 384.41 g/mol. Its IUPAC name is (2S)-2-[[(Z)-2-[[5-fluoro-6-[(hydroxymethylamino)methyl]pyridine-2-carbonyl]amino]-1-hydroxybut-2-enyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(Z)-2-[[5-fluoro-6-[(hydroxymethylamino)methyl]pyridine-2-carbonyl]amino]-1-hydroxybut-2-enyl]amino]-3-methylbutanoic acid
• PubChem CID: 138486057
• Molecular Formula: C17H25FN4O5
• Molecular Weight: 384.41 g/mol
• Exact Mass: 384.18
• IUPAC Name: (2S)-2-[[(Z)-2-[[5-fluoro-6-[(hydroxymethylamino)methyl]pyridine-2-carbonyl]amino]-1-hydroxybut-2-enyl]amino]-3-methylbutanoic acid
• SMILES: C/C=C(\NC(=O)c1ccc(F)c(CNCO)n1)C(O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C17H25FN4O5/c1-4-11(15(24)22-14(9(2)3)17(26)27)21-16(25)12-6-5-10(18)13(20-12)7-19-8-23/h4-6,9,14-15,19,22-24H,7-8H2,1-3H3,(H,21,25)(H,26,27)/b11-4-/t14-,15?/m0/s1
• InChIKey: VDJLMDSLPUBJAI-KVAFWHMHSA-N
• XLogP: -0.09
• TPSA: 143.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.41
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(Z)-2-[[5-fluoro-6-[(hydroxymethylamino)methyl]pyridine-2-carbonyl]amino]-1-hydroxybut-2-enyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(Z)-2-[[5-fluoro-6-[(hydroxymethylamino)methyl]pyridine-2-carbonyl]amino]-1-hydroxybut-2-enyl]amino]-3-methylbutanoic acid (CID 138486057) is (2S)-2-[[(Z)-2-[[5-fluoro-6-[(hydroxymethylamino)methyl]pyridine-2-carbonyl]amino]-1-hydroxybut-2-enyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(Z)-2-[[5-fluoro-6-[(hydroxymethylamino)methyl]pyridine-2-carbonyl]amino]-1-hydroxybut-2-enyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(Z)-2-[[5-fluoro-6-[(hydroxymethylamino)methyl]pyridine-2-carbonyl]amino]-1-hydroxybut-2-enyl]amino]-3-methylbutanoic acid is C/C=C(\NC(=O)c1ccc(F)c(CNCO)n1)C(O)N[C@H](C(=O)O)C(C)C.

What is the InChIKey of (2S)-2-[[(Z)-2-[[5-fluoro-6-[(hydroxymethylamino)methyl]pyridine-2-carbonyl]amino]-1-hydroxybut-2-enyl]amino]-3-methylbutanoic acid?

The InChIKey is VDJLMDSLPUBJAI-KVAFWHMHSA-N. The full InChI is InChI=1S/C17H25FN4O5/c1-4-11(15(24)22-14(9(2)3)17(26)27)21-16(25)12-6-5-10(18)13(20-12)7-19-8-23/h4-6,9,14-15,19,22-24H,7-8H2,1-3H3,(H,21,25)(H,26,27)/b11-4-/t14-,15?/m0/s1.

What are the key properties of (2S)-2-[[(Z)-2-[[5-fluoro-6-[(hydroxymethylamino)methyl]pyridine-2-carbonyl]amino]-1-hydroxybut-2-enyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(Z)-2-[[5-fluoro-6-[(hydroxymethylamino)methyl]pyridine-2-carbonyl]amino]-1-hydroxybut-2-enyl]amino]-3-methylbutanoic acid has a molecular weight of 384.41 g/mol, XLogP of -0.09, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(Z)-2-[[5-fluoro-6-[(hydroxymethylamino)methyl]pyridine-2-carbonyl]amino]-1-hydroxybut-2-enyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 138486057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).