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

C22H21F4N3O8 — CID 11272554

IUPAC3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC[C@@H](C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(=O)OC)c1=O
InChIInChI=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
InChIKeyWQNDPVUOABHOHK-KZUDCZAMSA-N
MW531.42 g/mol
LogP2.14
Rot. Bonds11

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

3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 11272554) has the molecular formula C22H21F4N3O8 and a molecular weight of 531.42 g/mol. Its IUPAC name is 3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID11272554
Molecular FormulaC22H21F4N3O8
Molecular Weight531.42 g/mol
Exact Mass531.13
IUPAC Name3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC[C@@H](C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(=O)OC)c1=O
InChIInChI=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
InChIKeyWQNDPVUOABHOHK-KZUDCZAMSA-N
XLogP2.14
TPSA153.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.42
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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 3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 11272554) is 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 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 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)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(=O)OC)c1=O.
What is the InChIKey of 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-KZUDCZAMSA-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 3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
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 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 11272554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).