3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(6-ethoxy-3-pyridinyl)propanoic acid

C21H25N5O5 — CID 10002632

IUPAC3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(6-ethoxy-3-pyridinyl)propanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(CC(=O)O)c2ccc(OCC)nc2)cc1
InChIInChI=1S/C21H25N5O5/c1-2-31-19-10-5-14(12-24-19)16(11-20(29)30)26-18(28)9-8-17(27)25-15-6-3-13(4-7-15)21(22)23/h3-7,10,12,16H,2,8-9,11H2,1H3,(H3,22,23)(H,25,27)(H,26,28)(H,29,30)
InChIKeyGFHGJKZYPBDOBB-UHFFFAOYSA-N
MW427.46 g/mol
LogP1.82
Rot. Bonds11

About 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(6-ethoxy-3-pyridinyl)propanoic acid

3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(6-ethoxy-3-pyridinyl)propanoic acid (PubChem CID 10002632) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(6-ethoxy-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(6-ethoxy-3-pyridinyl)propanoic acid
PubChem CID10002632
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Name3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(6-ethoxy-3-pyridinyl)propanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(CC(=O)O)c2ccc(OCC)nc2)cc1
InChIInChI=1S/C21H25N5O5/c1-2-31-19-10-5-14(12-24-19)16(11-20(29)30)26-18(28)9-8-17(27)25-15-6-3-13(4-7-15)21(22)23/h3-7,10,12,16H,2,8-9,11H2,1H3,(H3,22,23)(H,25,27)(H,26,28)(H,29,30)
InChIKeyGFHGJKZYPBDOBB-UHFFFAOYSA-N
XLogP1.82
TPSA167.49 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 51.82
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

3-[3-(4-Carbamimidoyl-phenylcarbamoyl)-propionylamino]-3-pyridin-3-yl-propionic acid
CID 15223439
(S)-3-[3-(4-Carbamimidoyl-phenylcarbamoyl)-propionylamino]-3-pyridin-3-yl-propionic acid
CID 15223440
(S)-2-[(1-Methyl-5-oxo-2-pyridin-3-yl-pyrrolidine-3-carbonyl)-amino]-3-(4-pentyloxy-phenyl)-propionic acid
CID 12042482
trans-(1S,2S)-N-[(1R)-1-[6-(1,1-dideuterioethoxy)-3-pyridinyl]-2-hydroxyethyl]-2-phenylcyclopropane-1-carboxamide
CID 71487375
3-acetamido-3-(2-ethoxyphenyl)-N-(pyridin-4-yl)propanamide
CID 53573229
ethyl (3S)-3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoate
CID 9909540
Ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-pyridin-3-ylpropanoate
CID 15223437
Ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(6-ethoxy-3-pyridinyl)propanoate
CID 10027037
Methyl 3-[(6-phenylmethoxypyridine-3-carbonyl)amino]propanoate
CID 53571802
4-[4-(6-Methoxy-3-pyridinyl)anilino]-4-oxobutanoic acid
CID 145963996
(3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(6-methoxypyridin-3-yl)propanoic acid
CID 7016833
Ethyl 4-(6-methoxy-3-pyridinyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 90486423

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(6-ethoxy-3-pyridinyl)propanoic acid?
The IUPAC name of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(6-ethoxy-3-pyridinyl)propanoic acid (CID 10002632) is 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(6-ethoxy-3-pyridinyl)propanoic acid.
What is the SMILES notation for 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(6-ethoxy-3-pyridinyl)propanoic acid?
The canonical SMILES for 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(6-ethoxy-3-pyridinyl)propanoic acid is [H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(CC(=O)O)c2ccc(OCC)nc2)cc1.
What is the InChIKey of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(6-ethoxy-3-pyridinyl)propanoic acid?
The InChIKey is GFHGJKZYPBDOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5/c1-2-31-19-10-5-14(12-24-19)16(11-20(29)30)26-18(28)9-8-17(27)25-15-6-3-13(4-7-15)21(22)23/h3-7,10,12,16H,2,8-9,11H2,1H3,(H3,22,23)(H,25,27)(H,26,28)(H,29,30).
What are the key properties of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(6-ethoxy-3-pyridinyl)propanoic acid?
3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(6-ethoxy-3-pyridinyl)propanoic acid has a molecular weight of 427.46 g/mol, XLogP of 1.82, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(6-ethoxy-3-pyridinyl)propanoic acid is sourced from PubChem (CID 10002632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).