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

C20H26N4O7 — CID 10598938

IUPAC2-[(2S)-1-[2-[[4-(3-aminopropyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid
SMILESNCCCc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)cc1
InChIInChI=1S/C20H26N4O7/c21-7-1-2-13-3-5-14(6-4-13)19(30)22-11-16(25)24-9-8-23(12-18(28)29)20(31)15(24)10-17(26)27/h3-6,15H,1-2,7-12,21H2,(H,22,30)(H,26,27)(H,28,29)/t15-/m0/s1
InChIKeyQEUNDODSNWYTBN-HNNXBMFYSA-N
MW434.45 g/mol
LogP-1.09
Rot. Bonds10

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

2-[(2S)-1-[2-[[4-(3-aminopropyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid (PubChem CID 10598938) has the molecular formula C20H26N4O7 and a molecular weight of 434.45 g/mol. Its IUPAC name is 2-[(2S)-1-[2-[[4-(3-aminopropyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-1-[2-[[4-(3-aminopropyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid
PubChem CID10598938
Molecular FormulaC20H26N4O7
Molecular Weight434.45 g/mol
Exact Mass434.18
IUPAC Name2-[(2S)-1-[2-[[4-(3-aminopropyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid
SMILESNCCCc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)cc1
InChIInChI=1S/C20H26N4O7/c21-7-1-2-13-3-5-14(6-4-13)19(30)22-11-16(25)24-9-8-23(12-18(28)29)20(31)15(24)10-17(26)27/h3-6,15H,1-2,7-12,21H2,(H,22,30)(H,26,27)(H,28,29)/t15-/m0/s1
InChIKeyQEUNDODSNWYTBN-HNNXBMFYSA-N
XLogP-1.09
TPSA170.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 5-1.09
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-(3-aminopropyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-1-[2-[[4-(3-aminopropyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid (CID 10598938) is 2-[(2S)-1-[2-[[4-(3-aminopropyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-1-[2-[[4-(3-aminopropyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-1-[2-[[4-(3-aminopropyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid is NCCCc1ccc(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-(3-aminopropyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is QEUNDODSNWYTBN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N4O7/c21-7-1-2-13-3-5-14(6-4-13)19(30)22-11-16(25)24-9-8-23(12-18(28)29)20(31)15(24)10-17(26)27/h3-6,15H,1-2,7-12,21H2,(H,22,30)(H,26,27)(H,28,29)/t15-/m0/s1.
What are the key properties of 2-[(2S)-1-[2-[[4-(3-aminopropyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid?
2-[(2S)-1-[2-[[4-(3-aminopropyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 434.45 g/mol, XLogP of -1.09, 10 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-(3-aminopropyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 10598938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).