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

C23H28N4O5 — CID 118138826

IUPAC(2S)-2-amino-3-[4-[[N'-[[2-(oxan-4-yloxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESN/C(=N\Cc1ccccc1OC1CCOCC1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C23H28N4O5/c24-19(22(29)30)13-15-5-7-16(8-6-15)21(28)27-23(25)26-14-17-3-1-2-4-20(17)32-18-9-11-31-12-10-18/h1-8,18-19H,9-14,24H2,(H,29,30)(H3,25,26,27,28)/t19-/m0/s1
InChIKeyKZMFAHMAJZLDGL-IBGZPJMESA-N
MW440.50 g/mol
LogP1.44
Rot. Bonds8

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

(2S)-2-amino-3-[4-[[N'-[[2-(oxan-4-yloxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (PubChem CID 118138826) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[N'-[[2-(oxan-4-yloxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[[N'-[[2-(oxan-4-yloxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
PubChem CID118138826
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name(2S)-2-amino-3-[4-[[N'-[[2-(oxan-4-yloxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESN/C(=N\Cc1ccccc1OC1CCOCC1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C23H28N4O5/c24-19(22(29)30)13-15-5-7-16(8-6-15)21(28)27-23(25)26-14-17-3-1-2-4-20(17)32-18-9-11-31-12-10-18/h1-8,18-19H,9-14,24H2,(H,29,30)(H3,25,26,27,28)/t19-/m0/s1
InChIKeyKZMFAHMAJZLDGL-IBGZPJMESA-N
XLogP1.44
TPSA149.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.44
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[[N'-[[2-(oxan-4-yloxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[[N'-[[2-(oxan-4-yloxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (CID 118138826) is (2S)-2-amino-3-[4-[[N'-[[2-(oxan-4-yloxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[[N'-[[2-(oxan-4-yloxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[[N'-[[2-(oxan-4-yloxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is N/C(=N\Cc1ccccc1OC1CCOCC1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[[N'-[[2-(oxan-4-yloxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is KZMFAHMAJZLDGL-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28N4O5/c24-19(22(29)30)13-15-5-7-16(8-6-15)21(28)27-23(25)26-14-17-3-1-2-4-20(17)32-18-9-11-31-12-10-18/h1-8,18-19H,9-14,24H2,(H,29,30)(H3,25,26,27,28)/t19-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[[N'-[[2-(oxan-4-yloxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[[N'-[[2-(oxan-4-yloxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 440.50 g/mol, XLogP of 1.44, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[[N'-[[2-(oxan-4-yloxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 118138826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).