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

C22H29N5O3 — CID 118138585

IUPAC(2S)-2-amino-3-[4-[[N'-[[2-(diethylamino)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESCCN(CC)c1ccccc1C/N=C(\N)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C22H29N5O3/c1-3-27(4-2)19-8-6-5-7-17(19)14-25-22(24)26-20(28)16-11-9-15(10-12-16)13-18(23)21(29)30/h5-12,18H,3-4,13-14,23H2,1-2H3,(H,29,30)(H3,24,25,26,28)/t18-/m0/s1
InChIKeyPJCCEPSGLCTLKS-SFHVURJKSA-N
MW411.51 g/mol
LogP1.73
Rot. Bonds9

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

(2S)-2-amino-3-[4-[[N'-[[2-(diethylamino)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (PubChem CID 118138585) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[N'-[[2-(diethylamino)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[[N'-[[2-(diethylamino)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
PubChem CID118138585
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name(2S)-2-amino-3-[4-[[N'-[[2-(diethylamino)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESCCN(CC)c1ccccc1C/N=C(\N)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C22H29N5O3/c1-3-27(4-2)19-8-6-5-7-17(19)14-25-22(24)26-20(28)16-11-9-15(10-12-16)13-18(23)21(29)30/h5-12,18H,3-4,13-14,23H2,1-2H3,(H,29,30)(H3,24,25,26,28)/t18-/m0/s1
InChIKeyPJCCEPSGLCTLKS-SFHVURJKSA-N
XLogP1.73
TPSA134.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.73
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-(diethylamino)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[[N'-[[2-(diethylamino)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (CID 118138585) is (2S)-2-amino-3-[4-[[N'-[[2-(diethylamino)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[[N'-[[2-(diethylamino)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[[N'-[[2-(diethylamino)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is CCN(CC)c1ccccc1C/N=C(\N)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[[N'-[[2-(diethylamino)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is PJCCEPSGLCTLKS-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-3-27(4-2)19-8-6-5-7-17(19)14-25-22(24)26-20(28)16-11-9-15(10-12-16)13-18(23)21(29)30/h5-12,18H,3-4,13-14,23H2,1-2H3,(H,29,30)(H3,24,25,26,28)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[[N'-[[2-(diethylamino)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[[N'-[[2-(diethylamino)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 411.51 g/mol, XLogP of 1.73, 9 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-(diethylamino)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 118138585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).