2-[(4-tert-butylbenzoyl)amino]-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid

C21H25N3O4 — CID 154072458

IUPAC2-[(4-tert-butylbenzoyl)amino]-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)NC(Cc2ccc(C(N)=NO)cc2)C(=O)O)cc1
InChIInChI=1S/C21H25N3O4/c1-21(2,3)16-10-8-15(9-11-16)19(25)23-17(20(26)27)12-13-4-6-14(7-5-13)18(22)24-28/h4-11,17,28H,12H2,1-3H3,(H2,22,24)(H,23,25)(H,26,27)
InChIKeyNNKNKKLIEJJCSF-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.50
Rot. Bonds6

About 2-[(4-tert-butylbenzoyl)amino]-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid

2-[(4-tert-butylbenzoyl)amino]-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid (PubChem CID 154072458) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[(4-tert-butylbenzoyl)amino]-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(4-tert-butylbenzoyl)amino]-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid
PubChem CID154072458
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name2-[(4-tert-butylbenzoyl)amino]-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)NC(Cc2ccc(C(N)=NO)cc2)C(=O)O)cc1
InChIInChI=1S/C21H25N3O4/c1-21(2,3)16-10-8-15(9-11-16)19(25)23-17(20(26)27)12-13-4-6-14(7-5-13)18(22)24-28/h4-11,17,28H,12H2,1-3H3,(H2,22,24)(H,23,25)(H,26,27)
InChIKeyNNKNKKLIEJJCSF-UHFFFAOYSA-N
XLogP2.50
TPSA125.01 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.50
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-tert-butylbenzoyl)amino]-3-thiophen-3-ylpropanoic acid
CID 163988488
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
2-[(4-tert-butylbenzoyl)amino]-3-[4-[4-(4-phenylphenyl)piperazin-1-yl]phenyl]propanoic acid
CID 123994531
ethane;methyl 4-[2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate
CID 144758508
2-[(4-tert-butylbenzoyl)amino]-4-methoxybutanoic acid
CID 62478568
2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid
CID 123432770
methyl 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate;molecular hydrogen
CID 145099125
(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 102602635
2-[[4-[[(N'-methylcarbamimidoyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 100925677
3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(4-propylbenzoyl)amino]propanoic acid
CID 123291050
(2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 12804970
2-[(4-bromobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 135315144

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid?
The IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid (CID 154072458) is 2-[(4-tert-butylbenzoyl)amino]-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[(4-tert-butylbenzoyl)amino]-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid?
The canonical SMILES for 2-[(4-tert-butylbenzoyl)amino]-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid is CC(C)(C)c1ccc(C(=O)NC(Cc2ccc(C(N)=NO)cc2)C(=O)O)cc1.
What is the InChIKey of 2-[(4-tert-butylbenzoyl)amino]-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid?
The InChIKey is NNKNKKLIEJJCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-21(2,3)16-10-8-15(9-11-16)19(25)23-17(20(26)27)12-13-4-6-14(7-5-13)18(22)24-28/h4-11,17,28H,12H2,1-3H3,(H2,22,24)(H,23,25)(H,26,27).
What are the key properties of 2-[(4-tert-butylbenzoyl)amino]-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid?
2-[(4-tert-butylbenzoyl)amino]-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid has a molecular weight of 383.45 g/mol, XLogP of 2.50, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylbenzoyl)amino]-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid is sourced from PubChem (CID 154072458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).