2-[[1-carboxy-4-[(2-fluoro-4-pyridinyl)methylsulfanyl]butyl]carbamoylamino]pentanedioic acid

C17H22FN3O7S — CID 75060570

IUPAC2-[[1-carboxy-4-[(2-fluoro-4-pyridinyl)methylsulfanyl]butyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)NC(CCCSCc1ccnc(F)c1)C(=O)O)C(=O)O
InChIInChI=1S/C17H22FN3O7S/c18-13-8-10(5-6-19-13)9-29-7-1-2-11(15(24)25)20-17(28)21-12(16(26)27)3-4-14(22)23/h5-6,8,11-12H,1-4,7,9H2,(H,22,23)(H,24,25)(H,26,27)(H2,20,21,28)
InChIKeyBVNGXCKLJVHUTD-UHFFFAOYSA-N
MW431.44 g/mol
LogP1.30
Rot. Bonds13

About 2-[[1-carboxy-4-[(2-fluoro-4-pyridinyl)methylsulfanyl]butyl]carbamoylamino]pentanedioic acid

2-[[1-carboxy-4-[(2-fluoro-4-pyridinyl)methylsulfanyl]butyl]carbamoylamino]pentanedioic acid (PubChem CID 75060570) has the molecular formula C17H22FN3O7S and a molecular weight of 431.44 g/mol. Its IUPAC name is 2-[[1-carboxy-4-[(2-fluoro-4-pyridinyl)methylsulfanyl]butyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[1-carboxy-4-[(2-fluoro-4-pyridinyl)methylsulfanyl]butyl]carbamoylamino]pentanedioic acid
PubChem CID75060570
Molecular FormulaC17H22FN3O7S
Molecular Weight431.44 g/mol
Exact Mass431.12
IUPAC Name2-[[1-carboxy-4-[(2-fluoro-4-pyridinyl)methylsulfanyl]butyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)NC(CCCSCc1ccnc(F)c1)C(=O)O)C(=O)O
InChIInChI=1S/C17H22FN3O7S/c18-13-8-10(5-6-19-13)9-29-7-1-2-11(15(24)25)20-17(28)21-12(16(26)27)3-4-14(22)23/h5-6,8,11-12H,1-4,7,9H2,(H,22,23)(H,24,25)(H,26,27)(H2,20,21,28)
InChIKeyBVNGXCKLJVHUTD-UHFFFAOYSA-N
XLogP1.30
TPSA165.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 51.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[1-carboxy-4-[(2-fluoro-4-pyridinyl)methylsulfanyl]butyl]carbamoylamino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(2-(18F)fluoro-3-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanedioic acid
CID 121296871
(2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61189405
2-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61185609
pentakis(carbon dioxide);4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[2-[(2-(18F)fluoro-4-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid;4-[5-[(3-(125I)iodobenzoyl)amino]pentylcarbamoylamino]pentanoic acid;2-[5-[[6-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentylcarbamoylamino]pentanedioic acid
CID 172954273
(2S)-2-[2-[(6-(18F)fluoropyridine-3-carbonyl)amino]ethylcarbamoylamino]pentanedioic acid
CID 158975913
(2S)-2-(pyrimidin-2-ylcarbamoylamino)pentanedioic acid
CID 61185937
2-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 145069075
2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid
CID 76666938
(2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid
CID 59768729
(2S)-2-[5-[(5-(18F)fluoropyrazine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid
CID 130432468
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid
CID 104780121

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-4-[(2-fluoro-4-pyridinyl)methylsulfanyl]butyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[1-carboxy-4-[(2-fluoro-4-pyridinyl)methylsulfanyl]butyl]carbamoylamino]pentanedioic acid (CID 75060570) is 2-[[1-carboxy-4-[(2-fluoro-4-pyridinyl)methylsulfanyl]butyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[1-carboxy-4-[(2-fluoro-4-pyridinyl)methylsulfanyl]butyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[1-carboxy-4-[(2-fluoro-4-pyridinyl)methylsulfanyl]butyl]carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)NC(CCCSCc1ccnc(F)c1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-carboxy-4-[(2-fluoro-4-pyridinyl)methylsulfanyl]butyl]carbamoylamino]pentanedioic acid?
The InChIKey is BVNGXCKLJVHUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O7S/c18-13-8-10(5-6-19-13)9-29-7-1-2-11(15(24)25)20-17(28)21-12(16(26)27)3-4-14(22)23/h5-6,8,11-12H,1-4,7,9H2,(H,22,23)(H,24,25)(H,26,27)(H2,20,21,28).
What are the key properties of 2-[[1-carboxy-4-[(2-fluoro-4-pyridinyl)methylsulfanyl]butyl]carbamoylamino]pentanedioic acid?
2-[[1-carboxy-4-[(2-fluoro-4-pyridinyl)methylsulfanyl]butyl]carbamoylamino]pentanedioic acid has a molecular weight of 431.44 g/mol, XLogP of 1.30, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-4-[(2-fluoro-4-pyridinyl)methylsulfanyl]butyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 75060570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).