(2S)-2-(carboxymethylcarbamoylamino)-6-[(4-fluorophenyl)methylamino]hexanoic acid

C16H22FN3O5 — CID 135163234

IUPAC(2S)-2-(carboxymethylcarbamoylamino)-6-[(4-fluorophenyl)methylamino]hexanoic acid
SMILESO=C(O)CNC(=O)N[C@@H](CCCCNCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C16H22FN3O5/c17-12-6-4-11(5-7-12)9-18-8-2-1-3-13(15(23)24)20-16(25)19-10-14(21)22/h4-7,13,18H,1-3,8-10H2,(H,21,22)(H,23,24)(H2,19,20,25)/t13-/m0/s1
InChIKeyAPNQLIXRPHXMDE-ZDUSSCGKSA-N
MW355.37 g/mol
LogP0.92
Rot. Bonds11

About (2S)-2-(carboxymethylcarbamoylamino)-6-[(4-fluorophenyl)methylamino]hexanoic acid

(2S)-2-(carboxymethylcarbamoylamino)-6-[(4-fluorophenyl)methylamino]hexanoic acid (PubChem CID 135163234) has the molecular formula C16H22FN3O5 and a molecular weight of 355.37 g/mol. Its IUPAC name is (2S)-2-(carboxymethylcarbamoylamino)-6-[(4-fluorophenyl)methylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(carboxymethylcarbamoylamino)-6-[(4-fluorophenyl)methylamino]hexanoic acid
PubChem CID135163234
Molecular FormulaC16H22FN3O5
Molecular Weight355.37 g/mol
Exact Mass355.15
IUPAC Name(2S)-2-(carboxymethylcarbamoylamino)-6-[(4-fluorophenyl)methylamino]hexanoic acid
SMILESO=C(O)CNC(=O)N[C@@H](CCCCNCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C16H22FN3O5/c17-12-6-4-11(5-7-12)9-18-8-2-1-3-13(15(23)24)20-16(25)19-10-14(21)22/h4-7,13,18H,1-3,8-10H2,(H,21,22)(H,23,24)(H2,19,20,25)/t13-/m0/s1
InChIKeyAPNQLIXRPHXMDE-ZDUSSCGKSA-N
XLogP0.92
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 50.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-carboxyethylcarbamoylamino)-6-[(4-methylphenyl)methylamino]hexanoic acid
CID 143672051
2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid
CID 76666938
2-[(4-fluorophenyl)methylcarbamoylamino]-4-hydroxybutanoic acid
CID 61229882
2-(carboxymethylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid
CID 143672056
2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 67178458
(3S)-3-[[(1S)-1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]hexanedioic acid
CID 59775612
(2S)-2-[[(2S)-1-carboxy-6-[(4-iodophenyl)methylamino]hexan-2-yl]carbamoylamino]pentanedioic acid
CID 24953793
(2S)-4-amino-2-[(4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63715060
2-[(4-fluorophenyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 3676816
(2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 664276
5-[(4-fluorophenyl)methylcarbamoylamino]hexanoic acid
CID 82846795
3-[(4-fluorophenyl)methylamino]propane-1-sulfonic acid
CID 11673206

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carboxymethylcarbamoylamino)-6-[(4-fluorophenyl)methylamino]hexanoic acid?
The IUPAC name of (2S)-2-(carboxymethylcarbamoylamino)-6-[(4-fluorophenyl)methylamino]hexanoic acid (CID 135163234) is (2S)-2-(carboxymethylcarbamoylamino)-6-[(4-fluorophenyl)methylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-(carboxymethylcarbamoylamino)-6-[(4-fluorophenyl)methylamino]hexanoic acid?
The canonical SMILES for (2S)-2-(carboxymethylcarbamoylamino)-6-[(4-fluorophenyl)methylamino]hexanoic acid is O=C(O)CNC(=O)N[C@@H](CCCCNCc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(carboxymethylcarbamoylamino)-6-[(4-fluorophenyl)methylamino]hexanoic acid?
The InChIKey is APNQLIXRPHXMDE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22FN3O5/c17-12-6-4-11(5-7-12)9-18-8-2-1-3-13(15(23)24)20-16(25)19-10-14(21)22/h4-7,13,18H,1-3,8-10H2,(H,21,22)(H,23,24)(H2,19,20,25)/t13-/m0/s1.
What are the key properties of (2S)-2-(carboxymethylcarbamoylamino)-6-[(4-fluorophenyl)methylamino]hexanoic acid?
(2S)-2-(carboxymethylcarbamoylamino)-6-[(4-fluorophenyl)methylamino]hexanoic acid has a molecular weight of 355.37 g/mol, XLogP of 0.92, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carboxymethylcarbamoylamino)-6-[(4-fluorophenyl)methylamino]hexanoic acid is sourced from PubChem (CID 135163234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).