(2S)-2-[[(1S)-1-carboxy-5-(pyridine-2-carbonylamino)pentyl]carbamoylamino]pentanedioic acid

C18H24N4O8 — CID 130433337

IUPAC(2S)-2-[[(1S)-1-carboxy-5-(pyridine-2-carbonylamino)pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccccn1)C(=O)O)C(=O)O
InChIInChI=1S/C18H24N4O8/c23-14(24)8-7-13(17(28)29)22-18(30)21-12(16(26)27)6-2-4-10-20-15(25)11-5-1-3-9-19-11/h1,3,5,9,12-13H,2,4,6-8,10H2,(H,20,25)(H,23,24)(H,26,27)(H,28,29)(H2,21,22,30)/t12-,13-/m0/s1
InChIKeyYAEDXTXSNKVCIW-STQMWFEESA-N
MW424.41 g/mol
LogP0.05
Rot. Bonds13

About (2S)-2-[[(1S)-1-carboxy-5-(pyridine-2-carbonylamino)pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-(pyridine-2-carbonylamino)pentyl]carbamoylamino]pentanedioic acid (PubChem CID 130433337) has the molecular formula C18H24N4O8 and a molecular weight of 424.41 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-(pyridine-2-carbonylamino)pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-5-(pyridine-2-carbonylamino)pentyl]carbamoylamino]pentanedioic acid
PubChem CID130433337
Molecular FormulaC18H24N4O8
Molecular Weight424.41 g/mol
Exact Mass424.16
IUPAC Name(2S)-2-[[(1S)-1-carboxy-5-(pyridine-2-carbonylamino)pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccccn1)C(=O)O)C(=O)O
InChIInChI=1S/C18H24N4O8/c23-14(24)8-7-13(17(28)29)22-18(30)21-12(16(26)27)6-2-4-10-20-15(25)11-5-1-3-9-19-11/h1,3,5,9,12-13H,2,4,6-8,10H2,(H,20,25)(H,23,24)(H,26,27)(H,28,29)(H2,21,22,30)/t12-,13-/m0/s1
InChIKeyYAEDXTXSNKVCIW-STQMWFEESA-N
XLogP0.05
TPSA195.02 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.41
LogP ≤ 50.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(pyridine-2-carbonylamino)pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-(pyridine-2-carbonylamino)pentyl]carbamoylamino]pentanedioic acid (CID 130433337) is (2S)-2-[[(1S)-1-carboxy-5-(pyridine-2-carbonylamino)pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-(pyridine-2-carbonylamino)pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-(pyridine-2-carbonylamino)pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccccn1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-(pyridine-2-carbonylamino)pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is YAEDXTXSNKVCIW-STQMWFEESA-N. The full InChI is InChI=1S/C18H24N4O8/c23-14(24)8-7-13(17(28)29)22-18(30)21-12(16(26)27)6-2-4-10-20-15(25)11-5-1-3-9-19-11/h1,3,5,9,12-13H,2,4,6-8,10H2,(H,20,25)(H,23,24)(H,26,27)(H,28,29)(H2,21,22,30)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-(pyridine-2-carbonylamino)pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-5-(pyridine-2-carbonylamino)pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 424.41 g/mol, XLogP of 0.05, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-5-(pyridine-2-carbonylamino)pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 130433337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).