2-[(2S)-1-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid

C19H24N4O7 — CID 10764595

IUPAC2-[(2S)-1-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid
SMILESNCCc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)cc1
InChIInChI=1S/C19H24N4O7/c20-6-5-12-1-3-13(4-2-12)18(29)21-10-15(24)23-8-7-22(11-17(27)28)19(30)14(23)9-16(25)26/h1-4,14H,5-11,20H2,(H,21,29)(H,25,26)(H,27,28)/t14-/m0/s1
InChIKeyBLYNAXCUGJLQAA-AWEZNQCLSA-N
MW420.42 g/mol
LogP-1.48
Rot. Bonds9

About 2-[(2S)-1-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid

2-[(2S)-1-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid (PubChem CID 10764595) has the molecular formula C19H24N4O7 and a molecular weight of 420.42 g/mol. Its IUPAC name is 2-[(2S)-1-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-1-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid
PubChem CID10764595
Molecular FormulaC19H24N4O7
Molecular Weight420.42 g/mol
Exact Mass420.16
IUPAC Name2-[(2S)-1-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid
SMILESNCCc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)cc1
InChIInChI=1S/C19H24N4O7/c20-6-5-12-1-3-13(4-2-12)18(29)21-10-15(24)23-8-7-22(11-17(27)28)19(30)14(23)9-16(25)26/h1-4,14H,5-11,20H2,(H,21,29)(H,25,26)(H,27,28)/t14-/m0/s1
InChIKeyBLYNAXCUGJLQAA-AWEZNQCLSA-N
XLogP-1.48
TPSA170.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 5-1.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-1-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid (CID 10764595) is 2-[(2S)-1-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-1-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-1-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid is NCCc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)cc1.
What is the InChIKey of 2-[(2S)-1-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is BLYNAXCUGJLQAA-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24N4O7/c20-6-5-12-1-3-13(4-2-12)18(29)21-10-15(24)23-8-7-22(11-17(27)28)19(30)14(23)9-16(25)26/h1-4,14H,5-11,20H2,(H,21,29)(H,25,26)(H,27,28)/t14-/m0/s1.
What are the key properties of 2-[(2S)-1-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid?
2-[(2S)-1-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 420.42 g/mol, XLogP of -1.48, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 10764595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).