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

C22H27N5O4 — CID 118138531

IUPAC(2S)-2-amino-3-[4-[[N'-[[2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESN/C(=N\Cc1ccccc1N1CCC(O)C1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C22H27N5O4/c23-18(21(30)31)11-14-5-7-15(8-6-14)20(29)26-22(24)25-12-16-3-1-2-4-19(16)27-10-9-17(28)13-27/h1-8,17-18,28H,9-13,23H2,(H,30,31)(H3,24,25,26,29)/t17?,18-/m0/s1
InChIKeyKNKFWTNOWYYFDK-ZVAWYAOSSA-N
MW425.49 g/mol
LogP0.46
Rot. Bonds7

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

(2S)-2-amino-3-[4-[[N'-[[2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (PubChem CID 118138531) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[N'-[[2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[[N'-[[2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
PubChem CID118138531
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name(2S)-2-amino-3-[4-[[N'-[[2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESN/C(=N\Cc1ccccc1N1CCC(O)C1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C22H27N5O4/c23-18(21(30)31)11-14-5-7-15(8-6-14)20(29)26-22(24)25-12-16-3-1-2-4-19(16)27-10-9-17(28)13-27/h1-8,17-18,28H,9-13,23H2,(H,30,31)(H3,24,25,26,29)/t17?,18-/m0/s1
InChIKeyKNKFWTNOWYYFDK-ZVAWYAOSSA-N
XLogP0.46
TPSA154.27 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 50.46
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

(2S)-2-amino-3-[4-[[N'-[(2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138444
(2S)-2-amino-3-[4-[[N'-[(2-pyrrolidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138453
(2S)-2-amino-3-[4-[[N'-[[2-(4-benzylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138529
(2S)-2-amino-3-[4-[[N'-[[2-piperidin-1-yl-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138548
(2S)-2-amino-3-[4-[[N'-[[2-(3-methylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138559
(2S)-2-amino-3-[4-[[N'-[[2-(diethylamino)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138585
(2S)-2-amino-3-[4-[[N'-[(2-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138618
(2S)-2-amino-3-[4-[[N'-[[2-(4-hydroxypiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138641
(2S)-2-amino-3-[4-[[N'-[[2-(3,5-dimethylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138643
(2S)-2-amino-3-[4-[[N'-[(3-methyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138655
(2S)-2-amino-3-[4-[[N'-[(5-methyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138658
(2S)-2-amino-3-[4-[[N'-[[2-(azetidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138668

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[[N'-[[2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[[N'-[[2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (CID 118138531) is (2S)-2-amino-3-[4-[[N'-[[2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[[N'-[[2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[[N'-[[2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is N/C(=N\Cc1ccccc1N1CCC(O)C1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[[N'-[[2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is KNKFWTNOWYYFDK-ZVAWYAOSSA-N. The full InChI is InChI=1S/C22H27N5O4/c23-18(21(30)31)11-14-5-7-15(8-6-14)20(29)26-22(24)25-12-16-3-1-2-4-19(16)27-10-9-17(28)13-27/h1-8,17-18,28H,9-13,23H2,(H,30,31)(H3,24,25,26,29)/t17?,18-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[[N'-[[2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[[N'-[[2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 425.49 g/mol, XLogP of 0.46, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[[N'-[[2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 118138531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).