(3S)-3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C22H21F4N3O8 — CID 42602413

About (3S)-3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 42602413) has the molecular formula C22H21F4N3O8 and a molecular weight of 531.42 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• PubChem CID: 42602413
• Molecular Formula: C22H21F4N3O8
• Molecular Weight: 531.42 g/mol
• Exact Mass: 531.13
• IUPAC Name: (3S)-3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• SMILES: CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(=O)OC)c1=O
• InChI: InChI=1S/C22H21F4N3O8/c1-3-14(29-6-4-5-12(21(29)34)28-22(35)36-2)20(33)27-13(8-16(31)32)15(30)9-37-19-17(25)10(23)7-11(24)18(19)26/h4-7,13-14H,3,8-9H2,1-2H3,(H,27,33)(H,28,35)(H,31,32)/t13-,14-/m0/s1
• InChIKey: WQNDPVUOABHOHK-KBPBESRZSA-N
• XLogP: 2.14
• TPSA: 153.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.42
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 42602413) is (3S)-3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(=O)OC)c1=O.

What is the InChIKey of (3S)-3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The InChIKey is WQNDPVUOABHOHK-KBPBESRZSA-N. The full InChI is InChI=1S/C22H21F4N3O8/c1-3-14(29-6-4-5-12(21(29)34)28-22(35)36-2)20(33)27-13(8-16(31)32)15(30)9-37-19-17(25)10(23)7-11(24)18(19)26/h4-7,13-14H,3,8-9H2,1-2H3,(H,27,33)(H,28,35)(H,31,32)/t13-,14-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

(3S)-3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 531.42 g/mol, XLogP of 2.14, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 42602413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).