(2S)-2-amino-3-[4-[[N'-[[2-(azetidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

C21H25N5O3 — CID 118138668

IUPAC(2S)-2-amino-3-[4-[[N'-[[2-(azetidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESN/C(=N\Cc1ccccc1N1CCC1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C21H25N5O3/c22-17(20(28)29)12-14-6-8-15(9-7-14)19(27)25-21(23)24-13-16-4-1-2-5-18(16)26-10-3-11-26/h1-2,4-9,17H,3,10-13,22H2,(H,28,29)(H3,23,24,25,27)/t17-/m0/s1
InChIKeyXJMMLLQMIVFZFG-KRWDZBQOSA-N
MW395.46 g/mol
LogP1.10
Rot. Bonds7

About (2S)-2-amino-3-[4-[[N'-[[2-(azetidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[[N'-[[2-(azetidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (PubChem CID 118138668) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[N'-[[2-(azetidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[[N'-[[2-(azetidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
PubChem CID118138668
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name(2S)-2-amino-3-[4-[[N'-[[2-(azetidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESN/C(=N\Cc1ccccc1N1CCC1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C21H25N5O3/c22-17(20(28)29)12-14-6-8-15(9-7-14)19(27)25-21(23)24-13-16-4-1-2-5-18(16)26-10-3-11-26/h1-2,4-9,17H,3,10-13,22H2,(H,28,29)(H3,23,24,25,27)/t17-/m0/s1
InChIKeyXJMMLLQMIVFZFG-KRWDZBQOSA-N
XLogP1.10
TPSA134.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.10
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[[N'-[[2-(azetidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[[N'-[[2-(azetidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (CID 118138668) is (2S)-2-amino-3-[4-[[N'-[[2-(azetidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[[N'-[[2-(azetidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[[N'-[[2-(azetidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is N/C(=N\Cc1ccccc1N1CCC1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[[N'-[[2-(azetidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is XJMMLLQMIVFZFG-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N5O3/c22-17(20(28)29)12-14-6-8-15(9-7-14)19(27)25-21(23)24-13-16-4-1-2-5-18(16)26-10-3-11-26/h1-2,4-9,17H,3,10-13,22H2,(H,28,29)(H3,23,24,25,27)/t17-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[[N'-[[2-(azetidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[[N'-[[2-(azetidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 395.46 g/mol, XLogP of 1.10, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[[N'-[[2-(azetidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 118138668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).