3-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]propanoic acid

C19H23N5O7 — CID 10622650

IUPAC3-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CCC(=O)O)cc1
InChIInChI=1S/C19H23N5O7/c20-17(21)11-1-3-12(4-2-11)18(30)22-9-14(25)24-8-7-23(10-16(28)29)19(31)13(24)5-6-15(26)27/h1-4,13H,5-10H2,(H3,20,21)(H,22,30)(H,26,27)(H,28,29)/t13-/m0/s1
InChIKeyBXAQOWOZHVENQM-ZDUSSCGKSA-N
MW433.42 g/mol
LogP-1.31
Rot. Bonds9

About 3-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]propanoic acid

3-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]propanoic acid (PubChem CID 10622650) has the molecular formula C19H23N5O7 and a molecular weight of 433.42 g/mol. Its IUPAC name is 3-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]propanoic acid
PubChem CID10622650
Molecular FormulaC19H23N5O7
Molecular Weight433.42 g/mol
Exact Mass433.16
IUPAC Name3-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CCC(=O)O)cc1
InChIInChI=1S/C19H23N5O7/c20-17(21)11-1-3-12(4-2-11)18(30)22-9-14(25)24-8-7-23(10-16(28)29)19(31)13(24)5-6-15(26)27/h1-4,13H,5-10H2,(H3,20,21)(H,22,30)(H,26,27)(H,28,29)/t13-/m0/s1
InChIKeyBXAQOWOZHVENQM-ZDUSSCGKSA-N
XLogP-1.31
TPSA194.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 5-1.31
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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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]propanoic acid (CID 10622650) is 3-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]propanoic acid is [H]/N=C(\N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CCC(=O)O)cc1.
What is the InChIKey of 3-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]propanoic acid?
The InChIKey is BXAQOWOZHVENQM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N5O7/c20-17(21)11-1-3-12(4-2-11)18(30)22-9-14(25)24-8-7-23(10-16(28)29)19(31)13(24)5-6-15(26)27/h1-4,13H,5-10H2,(H3,20,21)(H,22,30)(H,26,27)(H,28,29)/t13-/m0/s1.
What are the key properties of 3-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]propanoic acid?
3-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]propanoic acid has a molecular weight of 433.42 g/mol, XLogP of -1.31, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]propanoic acid is sourced from PubChem (CID 10622650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).