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

C20H26N4O7 — CID 10788947

IUPAC3-[(2S)-1-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]propanoic acid
SMILESNCCc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CCC(=O)O)cc1
InChIInChI=1S/C20H26N4O7/c21-8-7-13-1-3-14(4-2-13)19(30)22-11-16(25)24-10-9-23(12-18(28)29)20(31)15(24)5-6-17(26)27/h1-4,15H,5-12,21H2,(H,22,30)(H,26,27)(H,28,29)/t15-/m0/s1
InChIKeyPRGNMVXEVVAUOE-HNNXBMFYSA-N
MW434.45 g/mol
LogP-1.09
Rot. Bonds10

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

3-[(2S)-1-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]propanoic acid (PubChem CID 10788947) has the molecular formula C20H26N4O7 and a molecular weight of 434.45 g/mol. Its IUPAC name is 3-[(2S)-1-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-1-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]propanoic acid
PubChem CID10788947
Molecular FormulaC20H26N4O7
Molecular Weight434.45 g/mol
Exact Mass434.18
IUPAC Name3-[(2S)-1-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]propanoic acid
SMILESNCCc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CCC(=O)O)cc1
InChIInChI=1S/C20H26N4O7/c21-8-7-13-1-3-14(4-2-13)19(30)22-11-16(25)24-10-9-23(12-18(28)29)20(31)15(24)5-6-17(26)27/h1-4,15H,5-12,21H2,(H,22,30)(H,26,27)(H,28,29)/t15-/m0/s1
InChIKeyPRGNMVXEVVAUOE-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

Analyze 3-[(2S)-1-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]propanoic acid with MolForge

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Related Compounds

Proglumide
CID 4922
Danegaptide
CID 16656685
Agg-523
CID 16048422
Amiglumide
CID 10478431
N-Benzoylglycyl-L-arginine
CID 96815
N-benzoylglutamic acid
CID 111218
H-Cdp-Gly-Gly-Phe-Leu-OH
CID 44439880
Dideazaacyclotetrahydrofolic Acid
CID 135884475
3-{(S)-1-[2-(4-Carbamimidoyl-benzoylamino)-acetyl]-4-carboxymethyl-3-oxo-piperazin-2-yl}-propionic acid
CID 10622650
((S)-4-{2-[4-(2-Amino-ethyl)-benzoylamino]-acetyl}-3-methoxycarbonylmethyl-2-oxo-piperazin-1-yl)-acetic acid
CID 10670464
3-((S)-1-{2-[4-(2-Amino-ethyl)-benzoylamino]-acetyl}-4-carboxymethyl-3-oxo-piperazin-2-yl)-propionic acid methyl ester
CID 10813355
Proglumide sodium
CID 23677833

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S)-1-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]propanoic acid (CID 10788947) is 3-[(2S)-1-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-1-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-1-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]propanoic acid is NCCc1ccc(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-(2-aminoethyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]propanoic acid?
The InChIKey is PRGNMVXEVVAUOE-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N4O7/c21-8-7-13-1-3-14(4-2-13)19(30)22-11-16(25)24-10-9-23(12-18(28)29)20(31)15(24)5-6-17(26)27/h1-4,15H,5-12,21H2,(H,22,30)(H,26,27)(H,28,29)/t15-/m0/s1.
What are the key properties of 3-[(2S)-1-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]propanoic acid?
3-[(2S)-1-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]propanoic 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 3-[(2S)-1-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]propanoic acid is sourced from PubChem (CID 10788947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).