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

C17H19FN2O9 — CID 154619041

IUPAC(2S)-2-[[(1S)-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-JSGCOSHPSA-N
MW414.34 g/mol
LogP0.49
Rot. Bonds12

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

(2S)-2-[[(1S)-3-[(4-fluorobenzoyl)amino]-1-formyloxypropoxy]carbonylamino]pentanedioic acid (PubChem CID 154619041) has the molecular formula C17H19FN2O9 and a molecular weight of 414.34 g/mol. Its IUPAC name is (2S)-2-[[(1S)-3-[(4-fluorobenzoyl)amino]-1-formyloxypropoxy]carbonylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-3-[(4-fluorobenzoyl)amino]-1-formyloxypropoxy]carbonylamino]pentanedioic acid
PubChem CID154619041
Molecular FormulaC17H19FN2O9
Molecular Weight414.34 g/mol
Exact Mass414.11
IUPAC Name(2S)-2-[[(1S)-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-JSGCOSHPSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(1S)-5-[[4-(2-fluoroethylsulfanyl)benzoyl]amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid
CID 149314116
(2S)-2-[[(1S)-1-formyloxy-5-(naphthalene-2-carbonylamino)pentoxy]carbonylamino]pentanedioic acid
CID 154619061
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 67178458
(2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoyloxy]pentanedioic acid
CID 145069158
(2S)-2-[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoyl-hydroxyamino]pentanedioic acid
CID 89414826
2-[5-[[4-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoyl]amino]pentylcarbamoylamino]pentanedioic acid
CID 88933533
(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(4-fluorobenzoyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 86295664
[4-[[(5S)-5-carboxy-5-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoyloxy]pentyl]carbamoyl]phenyl](211At)astatine-211;(4S)-4-[[(1S)-1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]-3-(123I)iodobenzoyl]amino]pentoxy]carbonylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]-3-(131I)iodobenzoyl]amino]pentoxy]carbonylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[[3-(77Br)bromo-4-[(diaminomethylideneamino)methyl]benzoyl]amino]pentoxy]carbonylamino]-5-oxohexanoic acid;(4R)-4-[[(1S)-5-[(4-(18F)fluorobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanoic acid
CID 158191084
carbon dioxide;2-[5-[[4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoyl]amino]pentylcarbamoylamino]pentanedioic acid
CID 172953487
(2S)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]hexanoic acid
CID 120614023
(2S)-2-[2-[(6-(18F)fluoropyridine-3-carbonyl)amino]ethylcarbamoylamino]pentanedioic acid
CID 158975913

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-3-[(4-fluorobenzoyl)amino]-1-formyloxypropoxy]carbonylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-3-[(4-fluorobenzoyl)amino]-1-formyloxypropoxy]carbonylamino]pentanedioic acid (CID 154619041) is (2S)-2-[[(1S)-3-[(4-fluorobenzoyl)amino]-1-formyloxypropoxy]carbonylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-3-[(4-fluorobenzoyl)amino]-1-formyloxypropoxy]carbonylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-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-[[(1S)-3-[(4-fluorobenzoyl)amino]-1-formyloxypropoxy]carbonylamino]pentanedioic acid?
The InChIKey is NGXIHAPGWFCICW-JSGCOSHPSA-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-[[(1S)-3-[(4-fluorobenzoyl)amino]-1-formyloxypropoxy]carbonylamino]pentanedioic acid?
(2S)-2-[[(1S)-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-[[(1S)-3-[(4-fluorobenzoyl)amino]-1-formyloxypropoxy]carbonylamino]pentanedioic acid is sourced from PubChem (CID 154619041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).