(2S)-2-amino-3-[4-[[N'-[[4-(3-chlorophenoxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

C24H23ClN4O4 — CID 118138669

IUPAC(2S)-2-amino-3-[4-[[N'-[[4-(3-chlorophenoxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESN/C(=N\Cc1ccc(Oc2cccc(Cl)c2)cc1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C24H23ClN4O4/c25-18-2-1-3-20(13-18)33-19-10-6-16(7-11-19)14-28-24(27)29-22(30)17-8-4-15(5-9-17)12-21(26)23(31)32/h1-11,13,21H,12,14,26H2,(H,31,32)(H3,27,28,29,30)/t21-/m0/s1
InChIKeyBLYHUJWNFQLHNX-NRFANRHFSA-N
MW466.93 g/mol
LogP3.33
Rot. Bonds8

About (2S)-2-amino-3-[4-[[N'-[[4-(3-chlorophenoxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[[N'-[[4-(3-chlorophenoxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (PubChem CID 118138669) has the molecular formula C24H23ClN4O4 and a molecular weight of 466.93 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[N'-[[4-(3-chlorophenoxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[[N'-[[4-(3-chlorophenoxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
PubChem CID118138669
Molecular FormulaC24H23ClN4O4
Molecular Weight466.93 g/mol
Exact Mass466.14
IUPAC Name(2S)-2-amino-3-[4-[[N'-[[4-(3-chlorophenoxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESN/C(=N\Cc1ccc(Oc2cccc(Cl)c2)cc1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C24H23ClN4O4/c25-18-2-1-3-20(13-18)33-19-10-6-16(7-11-19)14-28-24(27)29-22(30)17-8-4-15(5-9-17)12-21(26)23(31)32/h1-11,13,21H,12,14,26H2,(H,31,32)(H3,27,28,29,30)/t21-/m0/s1
InChIKeyBLYHUJWNFQLHNX-NRFANRHFSA-N
XLogP3.33
TPSA140.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[4-[[N'-[(2,3-dichlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138580
(2S)-2-amino-3-[4-[[N'-[(4-chloro-2-methylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138801
(2S)-2-amino-3-[4-[[N'-[(2,5-dimethylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138500
(2S)-2-amino-3-[4-[[N'-[[2-(4-methoxyphenoxy)-6-piperidin-1-ylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138687
2-amino-3-[4-[[N'-[[3-(1,3-thiazol-4-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138581
2-amino-3-[4-[[N'-[bis(4-chlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138496
(2S)-2-amino-3-[4-[[N'-[bis(4-chlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138492
(2S)-2-amino-3-[4-[[N'-[[2-(3-fluorophenyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138482
2-amino-3-[4-[[N'-[[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138823
2-amino-3-[4-(3-fluorophenoxy)phenyl]propanoic acid
CID 146445500
2-amino-3-[4-[[N'-[[2-chloro-6-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138781
1-[4-(3-chlorophenoxy)phenyl]propan-2-amine
CID 63803972

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[[N'-[[4-(3-chlorophenoxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[[N'-[[4-(3-chlorophenoxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (CID 118138669) is (2S)-2-amino-3-[4-[[N'-[[4-(3-chlorophenoxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[[N'-[[4-(3-chlorophenoxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[[N'-[[4-(3-chlorophenoxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is N/C(=N\Cc1ccc(Oc2cccc(Cl)c2)cc1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[[N'-[[4-(3-chlorophenoxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is BLYHUJWNFQLHNX-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23ClN4O4/c25-18-2-1-3-20(13-18)33-19-10-6-16(7-11-19)14-28-24(27)29-22(30)17-8-4-15(5-9-17)12-21(26)23(31)32/h1-11,13,21H,12,14,26H2,(H,31,32)(H3,27,28,29,30)/t21-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[[N'-[[4-(3-chlorophenoxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[[N'-[[4-(3-chlorophenoxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 466.93 g/mol, XLogP of 3.33, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[[N'-[[4-(3-chlorophenoxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 118138669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).