3-[[3-[[(2S)-2-amino-3-(4-carbamimidoylphenyl)propanoyl]amino]benzoyl]amino]propanoic acid

C20H23N5O4 — CID 67827969

IUPAC3-[[3-[[(2S)-2-amino-3-(4-carbamimidoylphenyl)propanoyl]amino]benzoyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C[C@H](N)C(=O)Nc2cccc(C(=O)NCCC(=O)O)c2)cc1
InChIInChI=1S/C20H23N5O4/c21-16(10-12-4-6-13(7-5-12)18(22)23)20(29)25-15-3-1-2-14(11-15)19(28)24-9-8-17(26)27/h1-7,11,16H,8-10,21H2,(H3,22,23)(H,24,28)(H,25,29)(H,26,27)/t16-/m0/s1
InChIKeyBBTXJCGFPCHCFR-INIZCTEOSA-N
MW397.44 g/mol
LogP0.68
Rot. Bonds9

About 3-[[3-[[(2S)-2-amino-3-(4-carbamimidoylphenyl)propanoyl]amino]benzoyl]amino]propanoic acid

3-[[3-[[(2S)-2-amino-3-(4-carbamimidoylphenyl)propanoyl]amino]benzoyl]amino]propanoic acid (PubChem CID 67827969) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 3-[[3-[[(2S)-2-amino-3-(4-carbamimidoylphenyl)propanoyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[(2S)-2-amino-3-(4-carbamimidoylphenyl)propanoyl]amino]benzoyl]amino]propanoic acid
PubChem CID67827969
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name3-[[3-[[(2S)-2-amino-3-(4-carbamimidoylphenyl)propanoyl]amino]benzoyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C[C@H](N)C(=O)Nc2cccc(C(=O)NCCC(=O)O)c2)cc1
InChIInChI=1S/C20H23N5O4/c21-16(10-12-4-6-13(7-5-12)18(22)23)20(29)25-15-3-1-2-14(11-15)19(28)24-9-8-17(26)27/h1-7,11,16H,8-10,21H2,(H3,22,23)(H,24,28)(H,25,29)(H,26,27)/t16-/m0/s1
InChIKeyBBTXJCGFPCHCFR-INIZCTEOSA-N
XLogP0.68
TPSA171.39 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.44
LogP ≤ 50.68
H-Bond Donors ≤ 56
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

3-[3-[(3-carbamimidoylbenzoyl)amino]phenyl]propanoic acid
CID 70098656
3-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(3-amino-3-oxopropyl)benzamide;hydrochloride
CID 119318176
(2S)-N-(3-acetamidophenyl)-2-amino-3-phenylpropanamide
CID 22691247
(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 67798104
(2S)-2-(3-carbamimidoylanilino)pentanedioic acid
CID 151710941
N-[3-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-4-methylbenzamide;hydrochloride
CID 154890074
2-[(2-acetamidoacetyl)amino]-N-(4-carbamimidoylphenyl)-3-(4-phenylphenyl)propanamide
CID 143157334
(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
CID 70057701
1-[3-(aminomethyl)phenyl]-3-(3-carbamimidoylphenyl)urea
CID 143111767
6-[(3-acetamidobenzoyl)amino]hexanoic acid
CID 43170043
N-(2-benzamidoethyl)-3-(carbamoylamino)benzamide
CID 38205035
3-[[3-[6-(diaminomethylideneamino)hexanoylamino]benzoyl]amino]propanoic acid
CID 19996407

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[(2S)-2-amino-3-(4-carbamimidoylphenyl)propanoyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[3-[[(2S)-2-amino-3-(4-carbamimidoylphenyl)propanoyl]amino]benzoyl]amino]propanoic acid (CID 67827969) is 3-[[3-[[(2S)-2-amino-3-(4-carbamimidoylphenyl)propanoyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-[[(2S)-2-amino-3-(4-carbamimidoylphenyl)propanoyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-[[(2S)-2-amino-3-(4-carbamimidoylphenyl)propanoyl]amino]benzoyl]amino]propanoic acid is [H]/N=C(\N)c1ccc(C[C@H](N)C(=O)Nc2cccc(C(=O)NCCC(=O)O)c2)cc1.
What is the InChIKey of 3-[[3-[[(2S)-2-amino-3-(4-carbamimidoylphenyl)propanoyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is BBTXJCGFPCHCFR-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23N5O4/c21-16(10-12-4-6-13(7-5-12)18(22)23)20(29)25-15-3-1-2-14(11-15)19(28)24-9-8-17(26)27/h1-7,11,16H,8-10,21H2,(H3,22,23)(H,24,28)(H,25,29)(H,26,27)/t16-/m0/s1.
What are the key properties of 3-[[3-[[(2S)-2-amino-3-(4-carbamimidoylphenyl)propanoyl]amino]benzoyl]amino]propanoic acid?
3-[[3-[[(2S)-2-amino-3-(4-carbamimidoylphenyl)propanoyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 397.44 g/mol, XLogP of 0.68, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[(2S)-2-amino-3-(4-carbamimidoylphenyl)propanoyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67827969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).