(2S)-2-[[(2R)-2-[(4-fluorobenzoyl)amino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid

C16H18FN3O8 — CID 154619060

IUPAC(2S)-2-[[(2R)-2-[(4-fluorobenzoyl)amino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid
SMILESO=CO[C@H](CNC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O8/c17-10-3-1-9(2-4-10)14(24)20-12(28-8-21)7-18-16(27)19-11(15(25)26)5-6-13(22)23/h1-4,8,11-12H,5-7H2,(H,20,24)(H,22,23)(H,25,26)(H2,18,19,27)/t11-,12+/m0/s1
InChIKeyJKFIIANQQSZFFS-NWDGAFQWSA-N
MW399.33 g/mol
LogP-0.33
Rot. Bonds11

About (2S)-2-[[(2R)-2-[(4-fluorobenzoyl)amino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(2R)-2-[(4-fluorobenzoyl)amino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid (PubChem CID 154619060) has the molecular formula C16H18FN3O8 and a molecular weight of 399.33 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[(4-fluorobenzoyl)amino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[(4-fluorobenzoyl)amino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid
PubChem CID154619060
Molecular FormulaC16H18FN3O8
Molecular Weight399.33 g/mol
Exact Mass399.11
IUPAC Name(2S)-2-[[(2R)-2-[(4-fluorobenzoyl)amino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid
SMILESO=CO[C@H](CNC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O8/c17-10-3-1-9(2-4-10)14(24)20-12(28-8-21)7-18-16(27)19-11(15(25)26)5-6-13(22)23/h1-4,8,11-12H,5-7H2,(H,20,24)(H,22,23)(H,25,26)(H2,18,19,27)/t11-,12+/m0/s1
InChIKeyJKFIIANQQSZFFS-NWDGAFQWSA-N
XLogP-0.33
TPSA171.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 5-0.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-[[(2R)-2-[(4-fluorobenzoyl)amino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[(4-fluorobenzoyl)amino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid (CID 154619060) is (2S)-2-[[(2R)-2-[(4-fluorobenzoyl)amino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[(4-fluorobenzoyl)amino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[(4-fluorobenzoyl)amino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid is O=CO[C@H](CNC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[[(2R)-2-[(4-fluorobenzoyl)amino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid?
The InChIKey is JKFIIANQQSZFFS-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H18FN3O8/c17-10-3-1-9(2-4-10)14(24)20-12(28-8-21)7-18-16(27)19-11(15(25)26)5-6-13(22)23/h1-4,8,11-12H,5-7H2,(H,20,24)(H,22,23)(H,25,26)(H2,18,19,27)/t11-,12+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[(4-fluorobenzoyl)amino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(2R)-2-[(4-fluorobenzoyl)amino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid has a molecular weight of 399.33 g/mol, XLogP of -0.33, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[(4-fluorobenzoyl)amino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 154619060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).