(2S)-2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid

C22H24N4O6 — CID 57134661

IUPAC(2S)-2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)N[C@@H](CC(=O)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C22H24N4O6/c23-21(24)15-6-8-16(9-7-15)25-18(27)10-11-19(28)26-17(22(30)31)12-20(29)32-13-14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H3,23,24)(H,25,27)(H,26,28)(H,30,31)/t17-/m0/s1
InChIKeyYYICGFZKBBOVFD-KRWDZBQOSA-N
MW440.46 g/mol
LogP1.39
Rot. Bonds11

About (2S)-2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid

(2S)-2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid (PubChem CID 57134661) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is (2S)-2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
PubChem CID57134661
Molecular FormulaC22H24N4O6
Molecular Weight440.46 g/mol
Exact Mass440.17
IUPAC Name(2S)-2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)N[C@@H](CC(=O)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C22H24N4O6/c23-21(24)15-6-8-16(9-7-15)25-18(27)10-11-19(28)26-17(22(30)31)12-20(29)32-13-14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H3,23,24)(H,25,27)(H,26,28)(H,30,31)/t17-/m0/s1
InChIKeyYYICGFZKBBOVFD-KRWDZBQOSA-N
XLogP1.39
TPSA171.67 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

tert-butyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoate
CID 54212909
3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-cyanopropanoic acid
CID 54330319
benzyl 2-benzyl-3-(4-carbamimidoylanilino)-3-oxopropanoate
CID 59110673
3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(3,5-difluorophenyl)propanoic acid
CID 57064726
methyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-methoxypentanoate
CID 15432290
N,N'-bis(4-carbamimidoylphenyl)dodecanediamide
CID 46883527
N,N'-bis(4-carbamimidoylphenyl)pentanediamide;dihydrochloride
CID 15954191
2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 139908653
N'-(4-carbamimidoylphenyl)-N-[(3-phenylphenyl)methyl]propanediamide
CID 59110661
3-(benzylsulfonylamino)-N-(4-carbamimidoylphenyl)-3-phenylpropanamide
CID 20976650
benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoate
CID 22626543
ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate
CID 10455388

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid?
The IUPAC name of (2S)-2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid (CID 57134661) is (2S)-2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid.
What is the SMILES notation for (2S)-2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid?
The canonical SMILES for (2S)-2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid is [H]/N=C(\N)c1ccc(NC(=O)CCC(=O)N[C@@H](CC(=O)OCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid?
The InChIKey is YYICGFZKBBOVFD-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N4O6/c23-21(24)15-6-8-16(9-7-15)25-18(27)10-11-19(28)26-17(22(30)31)12-20(29)32-13-14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H3,23,24)(H,25,27)(H,26,28)(H,30,31)/t17-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid?
(2S)-2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid has a molecular weight of 440.46 g/mol, XLogP of 1.39, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 57134661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).