(2S)-2-[[(1S)-5-[(4-fluorobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid

C19H23FN2O9 — CID 154619069

IUPAC(2S)-2-[[(1S)-5-[(4-fluorobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid
SMILESO=CO[C@H](CCCCNC(=O)c1ccc(F)cc1)OC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C19H23FN2O9/c20-13-6-4-12(5-7-13)17(26)21-10-2-1-3-16(30-11-23)31-19(29)22-14(18(27)28)8-9-15(24)25/h4-7,11,14,16H,1-3,8-10H2,(H,21,26)(H,22,29)(H,24,25)(H,27,28)/t14-,16-/m0/s1
InChIKeyRYHAFNZTGXXJNZ-HOCLYGCPSA-N
MW442.40 g/mol
LogP1.27
Rot. Bonds14

About (2S)-2-[[(1S)-5-[(4-fluorobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[(4-fluorobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid (PubChem CID 154619069) has the molecular formula C19H23FN2O9 and a molecular weight of 442.40 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[(4-fluorobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-[(4-fluorobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid
PubChem CID154619069
Molecular FormulaC19H23FN2O9
Molecular Weight442.40 g/mol
Exact Mass442.14
IUPAC Name(2S)-2-[[(1S)-5-[(4-fluorobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid
SMILESO=CO[C@H](CCCCNC(=O)c1ccc(F)cc1)OC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C19H23FN2O9/c20-13-6-4-12(5-7-13)17(26)21-10-2-1-3-16(30-11-23)31-19(29)22-14(18(27)28)8-9-15(24)25/h4-7,11,14,16H,1-3,8-10H2,(H,21,26)(H,22,29)(H,24,25)(H,27,28)/t14-,16-/m0/s1
InChIKeyRYHAFNZTGXXJNZ-HOCLYGCPSA-N
XLogP1.27
TPSA168.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ctt-1057
CID 73386645
N-benzoylglutamic acid
CID 111218
(S)-2-(3-((S)-1-carboxy-5-(4-fluorobenzamido)pentyl)ureido)pentanedioic acid
CID 25178768
N-Benzoyl-L-glutamic acid
CID 11345724
N2-Benzoyl-L-glutamine
CID 10868697
US10736974, Entry 24
CID 154619076
US10736974, Entry 17
CID 154619079
(2S)-2-[[(2S)-2-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid
CID 155883781
(2S)-2-[[(2S)-2-[4-[(2-fluoro-4-iodobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid
CID 155883784
(2S)-2-[[(2S)-2-[4-[[4-(cyclohexen-1-yl)-2-fluorobenzoyl]amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid
CID 155883785
(+)-N-Benzoylglutamic acid
CID 11207465
N-(4-Fluorobenzoyl)-L-Gamma-Glutamyl-5-{[(S)-{[(1s)-1,3-Dicarboxypropyl]amino}(Hydroxy)phosphoryl]oxy}-L-Norvaline
CID 86306042

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[(4-fluorobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-5-[(4-fluorobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid (CID 154619069) is (2S)-2-[[(1S)-5-[(4-fluorobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-5-[(4-fluorobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-5-[(4-fluorobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid is O=CO[C@H](CCCCNC(=O)c1ccc(F)cc1)OC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-5-[(4-fluorobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid?
The InChIKey is RYHAFNZTGXXJNZ-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H23FN2O9/c20-13-6-4-12(5-7-13)17(26)21-10-2-1-3-16(30-11-23)31-19(29)22-14(18(27)28)8-9-15(24)25/h4-7,11,14,16H,1-3,8-10H2,(H,21,26)(H,22,29)(H,24,25)(H,27,28)/t14-,16-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-5-[(4-fluorobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid?
(2S)-2-[[(1S)-5-[(4-fluorobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid has a molecular weight of 442.40 g/mol, XLogP of 1.27, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[(4-fluorobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid is sourced from PubChem (CID 154619069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).