(2S)-2-[[[(5S)-5-carboxy-5-[(4-fluorophenyl)methylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid

C20H28FN3O7 — CID 71270693

IUPAC(2S)-2-[[[(5S)-5-carboxy-5-[(4-fluorophenyl)methylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid
SMILESCN(CCCC[C@H](NCc1ccc(F)cc1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C20H28FN3O7/c1-24(20(31)23-16(19(29)30)9-10-17(25)26)11-3-2-4-15(18(27)28)22-12-13-5-7-14(21)8-6-13/h5-8,15-16,22H,2-4,9-12H2,1H3,(H,23,31)(H,25,26)(H,27,28)(H,29,30)/t15-,16-/m0/s1
InChIKeyUHLMSBOHTLUSMM-HOTGVXAUSA-N
MW441.46 g/mol
LogP1.50
Rot. Bonds14

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

(2S)-2-[[[(5S)-5-carboxy-5-[(4-fluorophenyl)methylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid (PubChem CID 71270693) has the molecular formula C20H28FN3O7 and a molecular weight of 441.46 g/mol. Its IUPAC name is (2S)-2-[[[(5S)-5-carboxy-5-[(4-fluorophenyl)methylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[[(5S)-5-carboxy-5-[(4-fluorophenyl)methylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid
PubChem CID71270693
Molecular FormulaC20H28FN3O7
Molecular Weight441.46 g/mol
Exact Mass441.19
IUPAC Name(2S)-2-[[[(5S)-5-carboxy-5-[(4-fluorophenyl)methylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid
SMILESCN(CCCC[C@H](NCc1ccc(F)cc1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C20H28FN3O7/c1-24(20(31)23-16(19(29)30)9-10-17(25)26)11-3-2-4-15(18(27)28)22-12-13-5-7-14(21)8-6-13/h5-8,15-16,22H,2-4,9-12H2,1H3,(H,23,31)(H,25,26)(H,27,28)(H,29,30)/t15-,16-/m0/s1
InChIKeyUHLMSBOHTLUSMM-HOTGVXAUSA-N
XLogP1.50
TPSA156.27 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 51.50
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

4-[1-(4-fluorophenyl)propan-2-ylcarbamoyl-methylamino]butanoic acid
CID 62995451
2-[(4-methylphenyl)methylamino]pentanedioic acid
CID 82364145
(2S)-2-[[(1S)-5-[benzyl(methyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 171843664
(2S)-2-[[methyl(3-methylbutyl)carbamoyl]amino]pentanedioic acid
CID 61429121
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
(2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]hexanoic acid
CID 107145944
(2S)-5-amino-2-[[methyl(pentyl)carbamoyl]amino]-5-oxopentanoic acid
CID 61197974
(2R)-2-[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]hexanedioic acid
CID 107841529
2-[[methyl(2-methylpropyl)carbamoyl]amino]pentanedioic acid
CID 61196782
2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid
CID 76666938
(2S)-2-[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoyl-hydroxyamino]pentanedioic acid
CID 89414826
(2R)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]hexanedioic acid
CID 107840451

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(5S)-5-carboxy-5-[(4-fluorophenyl)methylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[[(5S)-5-carboxy-5-[(4-fluorophenyl)methylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid (CID 71270693) is (2S)-2-[[[(5S)-5-carboxy-5-[(4-fluorophenyl)methylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[[(5S)-5-carboxy-5-[(4-fluorophenyl)methylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[[(5S)-5-carboxy-5-[(4-fluorophenyl)methylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid is CN(CCCC[C@H](NCc1ccc(F)cc1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[[(5S)-5-carboxy-5-[(4-fluorophenyl)methylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid?
The InChIKey is UHLMSBOHTLUSMM-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H28FN3O7/c1-24(20(31)23-16(19(29)30)9-10-17(25)26)11-3-2-4-15(18(27)28)22-12-13-5-7-14(21)8-6-13/h5-8,15-16,22H,2-4,9-12H2,1H3,(H,23,31)(H,25,26)(H,27,28)(H,29,30)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[[[(5S)-5-carboxy-5-[(4-fluorophenyl)methylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid?
(2S)-2-[[[(5S)-5-carboxy-5-[(4-fluorophenyl)methylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid has a molecular weight of 441.46 g/mol, XLogP of 1.50, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(5S)-5-carboxy-5-[(4-fluorophenyl)methylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid is sourced from PubChem (CID 71270693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).