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

C24H22Cl2N4O3 — CID 118138492

IUPAC(2S)-2-amino-3-[4-[[N'-[bis(4-chlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESN/C(=N\C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C24H22Cl2N4O3/c25-18-9-5-15(6-10-18)21(16-7-11-19(26)12-8-16)29-24(28)30-22(31)17-3-1-14(2-4-17)13-20(27)23(32)33/h1-12,20-21H,13,27H2,(H,32,33)(H3,28,29,30,31)/t20-/m0/s1
InChIKeyCFACIBAUHMJIOT-FQEVSTJZSA-N
MW485.37 g/mol
LogP3.78
Rot. Bonds7

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

(2S)-2-amino-3-[4-[[N'-[bis(4-chlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (PubChem CID 118138492) has the molecular formula C24H22Cl2N4O3 and a molecular weight of 485.37 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[N'-[bis(4-chlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[[N'-[bis(4-chlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
PubChem CID118138492
Molecular FormulaC24H22Cl2N4O3
Molecular Weight485.37 g/mol
Exact Mass484.11
IUPAC Name(2S)-2-amino-3-[4-[[N'-[bis(4-chlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESN/C(=N\C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C24H22Cl2N4O3/c25-18-9-5-15(6-10-18)21(16-7-11-19(26)12-8-16)29-24(28)30-22(31)17-3-1-14(2-4-17)13-20(27)23(32)33/h1-12,20-21H,13,27H2,(H,32,33)(H3,28,29,30,31)/t20-/m0/s1
InChIKeyCFACIBAUHMJIOT-FQEVSTJZSA-N
XLogP3.78
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.37
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'-[bis(4-chlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138496
(2S)-2-amino-3-[4-[[N'-[(4-chloro-2-methylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138801
2-amino-3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)-2-methylpropanoic acid
CID 160717719
2-amino-3-[4-[[N'-[(2,3-dichlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138580
(2S)-2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid
CID 70052884
2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid
CID 19094367
2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid;hydrochloride
CID 70052889
(2S)-2-amino-3-[4-[[N'-[[4-(3-chlorophenoxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138669
2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid
CID 158648448
(2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid
CID 130323263
2-amino-3-[4-[[N'-[[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138823
(2S)-2-amino-3-[4-[[N'-[(2,5-dimethylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138500

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[[N'-[bis(4-chlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[[N'-[bis(4-chlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (CID 118138492) is (2S)-2-amino-3-[4-[[N'-[bis(4-chlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[[N'-[bis(4-chlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[[N'-[bis(4-chlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is N/C(=N\C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[[N'-[bis(4-chlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is CFACIBAUHMJIOT-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22Cl2N4O3/c25-18-9-5-15(6-10-18)21(16-7-11-19(26)12-8-16)29-24(28)30-22(31)17-3-1-14(2-4-17)13-20(27)23(32)33/h1-12,20-21H,13,27H2,(H,32,33)(H3,28,29,30,31)/t20-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[[N'-[bis(4-chlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[[N'-[bis(4-chlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 485.37 g/mol, XLogP of 3.78, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[[N'-[bis(4-chlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 118138492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).