(2S)-2-[[[(1S)-1-carboxy-5-[(6-fluoropyridine-3-carbonyl)amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid

C19H25FN4O8 — CID 71275699

IUPAC(2S)-2-[[[(1S)-1-carboxy-5-[(6-fluoropyridine-3-carbonyl)amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid
SMILESCN(C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](CCCCNC(=O)c1ccc(F)nc1)C(=O)O
InChIInChI=1S/C19H25FN4O8/c1-24(19(32)23-12(17(28)29)6-8-15(25)26)13(18(30)31)4-2-3-9-21-16(27)11-5-7-14(20)22-10-11/h5,7,10,12-13H,2-4,6,8-9H2,1H3,(H,21,27)(H,23,32)(H,25,26)(H,28,29)(H,30,31)/t12-,13-/m0/s1
InChIKeyRZIPNFHZLABCBC-STQMWFEESA-N
MW456.43 g/mol
LogP0.53
Rot. Bonds13

About (2S)-2-[[[(1S)-1-carboxy-5-[(6-fluoropyridine-3-carbonyl)amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid

(2S)-2-[[[(1S)-1-carboxy-5-[(6-fluoropyridine-3-carbonyl)amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid (PubChem CID 71275699) has the molecular formula C19H25FN4O8 and a molecular weight of 456.43 g/mol. Its IUPAC name is (2S)-2-[[[(1S)-1-carboxy-5-[(6-fluoropyridine-3-carbonyl)amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[[(1S)-1-carboxy-5-[(6-fluoropyridine-3-carbonyl)amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid
PubChem CID71275699
Molecular FormulaC19H25FN4O8
Molecular Weight456.43 g/mol
Exact Mass456.17
IUPAC Name(2S)-2-[[[(1S)-1-carboxy-5-[(6-fluoropyridine-3-carbonyl)amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid
SMILESCN(C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](CCCCNC(=O)c1ccc(F)nc1)C(=O)O
InChIInChI=1S/C19H25FN4O8/c1-24(19(32)23-12(17(28)29)6-8-15(25)26)13(18(30)31)4-2-3-9-21-16(27)11-5-7-14(20)22-10-11/h5,7,10,12-13H,2-4,6,8-9H2,1H3,(H,21,27)(H,23,32)(H,25,26)(H,28,29)(H,30,31)/t12-,13-/m0/s1
InChIKeyRZIPNFHZLABCBC-STQMWFEESA-N
XLogP0.53
TPSA186.23 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 50.53
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(1S)-1-carboxy-5-[(6-fluoropyridine-3-carbonyl)amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[[(1S)-1-carboxy-5-[(6-fluoropyridine-3-carbonyl)amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid (CID 71275699) is (2S)-2-[[[(1S)-1-carboxy-5-[(6-fluoropyridine-3-carbonyl)amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[[(1S)-1-carboxy-5-[(6-fluoropyridine-3-carbonyl)amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[[(1S)-1-carboxy-5-[(6-fluoropyridine-3-carbonyl)amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid is CN(C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](CCCCNC(=O)c1ccc(F)nc1)C(=O)O.
What is the InChIKey of (2S)-2-[[[(1S)-1-carboxy-5-[(6-fluoropyridine-3-carbonyl)amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid?
The InChIKey is RZIPNFHZLABCBC-STQMWFEESA-N. The full InChI is InChI=1S/C19H25FN4O8/c1-24(19(32)23-12(17(28)29)6-8-15(25)26)13(18(30)31)4-2-3-9-21-16(27)11-5-7-14(20)22-10-11/h5,7,10,12-13H,2-4,6,8-9H2,1H3,(H,21,27)(H,23,32)(H,25,26)(H,28,29)(H,30,31)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[[[(1S)-1-carboxy-5-[(6-fluoropyridine-3-carbonyl)amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid?
(2S)-2-[[[(1S)-1-carboxy-5-[(6-fluoropyridine-3-carbonyl)amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid has a molecular weight of 456.43 g/mol, XLogP of 0.53, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(1S)-1-carboxy-5-[(6-fluoropyridine-3-carbonyl)amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid is sourced from PubChem (CID 71275699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).