(2S)-2-[[(1R)-3-[(4-fluorobenzoyl)amino]-1-formyloxypropoxy]carbonylamino]pentanedioic acid

C17H19FN2O9 — CID 154619071

IUPAC(2S)-2-[[(1R)-3-[(4-fluorobenzoyl)amino]-1-formyloxypropoxy]carbonylamino]pentanedioic acid
SMILESO=CO[C@@H](CCNC(=O)c1ccc(F)cc1)OC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C17H19FN2O9/c18-11-3-1-10(2-4-11)15(24)19-8-7-14(28-9-21)29-17(27)20-12(16(25)26)5-6-13(22)23/h1-4,9,12,14H,5-8H2,(H,19,24)(H,20,27)(H,22,23)(H,25,26)/t12-,14+/m0/s1
InChIKeyNGXIHAPGWFCICW-GXTWGEPZSA-N
MW414.34 g/mol
LogP0.49
Rot. Bonds12

About (2S)-2-[[(1R)-3-[(4-fluorobenzoyl)amino]-1-formyloxypropoxy]carbonylamino]pentanedioic acid

(2S)-2-[[(1R)-3-[(4-fluorobenzoyl)amino]-1-formyloxypropoxy]carbonylamino]pentanedioic acid (PubChem CID 154619071) has the molecular formula C17H19FN2O9 and a molecular weight of 414.34 g/mol. Its IUPAC name is (2S)-2-[[(1R)-3-[(4-fluorobenzoyl)amino]-1-formyloxypropoxy]carbonylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R)-3-[(4-fluorobenzoyl)amino]-1-formyloxypropoxy]carbonylamino]pentanedioic acid
PubChem CID154619071
Molecular FormulaC17H19FN2O9
Molecular Weight414.34 g/mol
Exact Mass414.11
IUPAC Name(2S)-2-[[(1R)-3-[(4-fluorobenzoyl)amino]-1-formyloxypropoxy]carbonylamino]pentanedioic acid
SMILESO=CO[C@@H](CCNC(=O)c1ccc(F)cc1)OC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C17H19FN2O9/c18-11-3-1-10(2-4-11)15(24)19-8-7-14(28-9-21)29-17(27)20-12(16(25)26)5-6-13(22)23/h1-4,9,12,14H,5-8H2,(H,19,24)(H,20,27)(H,22,23)(H,25,26)/t12-,14+/m0/s1
InChIKeyNGXIHAPGWFCICW-GXTWGEPZSA-N
XLogP0.49
TPSA168.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-3-[(4-fluorobenzoyl)amino]-1-formyloxypropoxy]carbonylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1R)-3-[(4-fluorobenzoyl)amino]-1-formyloxypropoxy]carbonylamino]pentanedioic acid (CID 154619071) is (2S)-2-[[(1R)-3-[(4-fluorobenzoyl)amino]-1-formyloxypropoxy]carbonylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1R)-3-[(4-fluorobenzoyl)amino]-1-formyloxypropoxy]carbonylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1R)-3-[(4-fluorobenzoyl)amino]-1-formyloxypropoxy]carbonylamino]pentanedioic acid is O=CO[C@@H](CCNC(=O)c1ccc(F)cc1)OC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1R)-3-[(4-fluorobenzoyl)amino]-1-formyloxypropoxy]carbonylamino]pentanedioic acid?
The InChIKey is NGXIHAPGWFCICW-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H19FN2O9/c18-11-3-1-10(2-4-11)15(24)19-8-7-14(28-9-21)29-17(27)20-12(16(25)26)5-6-13(22)23/h1-4,9,12,14H,5-8H2,(H,19,24)(H,20,27)(H,22,23)(H,25,26)/t12-,14+/m0/s1.
What are the key properties of (2S)-2-[[(1R)-3-[(4-fluorobenzoyl)amino]-1-formyloxypropoxy]carbonylamino]pentanedioic acid?
(2S)-2-[[(1R)-3-[(4-fluorobenzoyl)amino]-1-formyloxypropoxy]carbonylamino]pentanedioic acid has a molecular weight of 414.34 g/mol, XLogP of 0.49, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-3-[(4-fluorobenzoyl)amino]-1-formyloxypropoxy]carbonylamino]pentanedioic acid is sourced from PubChem (CID 154619071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).