(2S)-2-[[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid

C20H26FN3O8 — CID 71275721

IUPAC(2S)-2-[[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid
SMILESCN(C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C20H26FN3O8/c1-24(20(32)23-14(18(28)29)9-10-16(25)26)15(19(30)31)4-2-3-11-22-17(27)12-5-7-13(21)8-6-12/h5-8,14-15H,2-4,9-11H2,1H3,(H,22,27)(H,23,32)(H,25,26)(H,28,29)(H,30,31)/t14-,15-/m0/s1
InChIKeyYCXPXMKIQCJXNN-GJZGRUSLSA-N
MW455.44 g/mol
LogP1.14
Rot. Bonds13

About (2S)-2-[[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid

(2S)-2-[[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid (PubChem CID 71275721) has the molecular formula C20H26FN3O8 and a molecular weight of 455.44 g/mol. Its IUPAC name is (2S)-2-[[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid
PubChem CID71275721
Molecular FormulaC20H26FN3O8
Molecular Weight455.44 g/mol
Exact Mass455.17
IUPAC Name(2S)-2-[[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid
SMILESCN(C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C20H26FN3O8/c1-24(20(32)23-14(18(28)29)9-10-16(25)26)15(19(30)31)4-2-3-11-22-17(27)12-5-7-13(21)8-6-12/h5-8,14-15H,2-4,9-11H2,1H3,(H,22,27)(H,23,32)(H,25,26)(H,28,29)(H,30,31)/t14-,15-/m0/s1
InChIKeyYCXPXMKIQCJXNN-GJZGRUSLSA-N
XLogP1.14
TPSA173.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 51.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 4922
Ctt-1057
CID 73386645
Iofolastat
CID 24951655
N-{[(1s)-1-Carboxy-5-{[(4-Iodophenyl)carbonyl]amino}pentyl]carbamoyl}-L-Glutamic Acid
CID 24951652
Iofolastat (123I)
CID 25194767
N-benzoylglutamic acid
CID 111218
(2~{S})-2-[[(3~{S})-3-[3-[(4-iodophenyl)carbonylamino]propanoylamino]-4-oxidanyl-4-oxidanylidene-butyl]carbamoylamino]pentanedioic acid
CID 146035557
(S)-2-(3-((S)-1-carboxy-5-(4-fluorobenzamido)pentyl)ureido)pentanedioic acid
CID 25178768
(2S)-2-[[(1S)-5-[acetyl(benzyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 118706014
3-Methyl-2-(phenylformamido)pentanoic acid
CID 433619
N-Benzoyl-L-glutamic acid
CID 11345724
N2-Benzoyl-L-glutamine
CID 10868697

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid (CID 71275721) is (2S)-2-[[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid is CN(C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid?
The InChIKey is YCXPXMKIQCJXNN-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H26FN3O8/c1-24(20(32)23-14(18(28)29)9-10-16(25)26)15(19(30)31)4-2-3-11-22-17(27)12-5-7-13(21)8-6-12/h5-8,14-15H,2-4,9-11H2,1H3,(H,22,27)(H,23,32)(H,25,26)(H,28,29)(H,30,31)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid?
(2S)-2-[[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid has a molecular weight of 455.44 g/mol, XLogP of 1.14, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]-methylcarbamoyl]amino]pentanedioic acid is sourced from PubChem (CID 71275721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).