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

C22H27N5O3S — CID 118138618

IUPAC(2S)-2-amino-3-[4-[[N'-[(2-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESN/C(=N\Cc1ccccc1N1CCSCC1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C22H27N5O3S/c23-18(21(29)30)13-15-5-7-16(8-6-15)20(28)26-22(24)25-14-17-3-1-2-4-19(17)27-9-11-31-12-10-27/h1-8,18H,9-14,23H2,(H,29,30)(H3,24,25,26,28)/t18-/m0/s1
InChIKeyMKFKLRHOJOBVHD-SFHVURJKSA-N
MW441.56 g/mol
LogP1.44
Rot. Bonds7

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

(2S)-2-amino-3-[4-[[N'-[(2-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (PubChem CID 118138618) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[N'-[(2-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[[N'-[(2-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
PubChem CID118138618
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name(2S)-2-amino-3-[4-[[N'-[(2-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESN/C(=N\Cc1ccccc1N1CCSCC1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C22H27N5O3S/c23-18(21(29)30)13-15-5-7-16(8-6-15)20(28)26-22(24)25-14-17-3-1-2-4-19(17)27-9-11-31-12-10-27/h1-8,18H,9-14,23H2,(H,29,30)(H3,24,25,26,28)/t18-/m0/s1
InChIKeyMKFKLRHOJOBVHD-SFHVURJKSA-N
XLogP1.44
TPSA134.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
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-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[[N'-[(2-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (CID 118138618) is (2S)-2-amino-3-[4-[[N'-[(2-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[[N'-[(2-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[[N'-[(2-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is N/C(=N\Cc1ccccc1N1CCSCC1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[[N'-[(2-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is MKFKLRHOJOBVHD-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27N5O3S/c23-18(21(29)30)13-15-5-7-16(8-6-15)20(28)26-22(24)25-14-17-3-1-2-4-19(17)27-9-11-31-12-10-27/h1-8,18H,9-14,23H2,(H,29,30)(H3,24,25,26,28)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[[N'-[(2-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[[N'-[(2-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 441.56 g/mol, XLogP of 1.44, 7 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-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 118138618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).