(2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid

C12H20N4O6 — CID 70681730

IUPAC(2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
SMILESNCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C12H20N4O6/c13-4-9(18)14-5-10(19)16-3-1-2-8(16)11(20)15-7(6-17)12(21)22/h7-8,17H,1-6,13H2,(H,14,18)(H,15,20)(H,21,22)/t7-,8-/m0/s1
InChIKeyZKKIOLGROGUAEJ-YUMQZZPRSA-N
MW316.31 g/mol
LogP-3.39
Rot. Bonds7

About (2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid (PubChem CID 70681730) has the molecular formula C12H20N4O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
PubChem CID70681730
Molecular FormulaC12H20N4O6
Molecular Weight316.31 g/mol
Exact Mass316.14
IUPAC Name(2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
SMILESNCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C12H20N4O6/c13-4-9(18)14-5-10(19)16-3-1-2-8(16)11(20)15-7(6-17)12(21)22/h7-8,17H,1-6,13H2,(H,14,18)(H,15,20)(H,21,22)/t7-,8-/m0/s1
InChIKeyZKKIOLGROGUAEJ-YUMQZZPRSA-N
XLogP-3.39
TPSA162.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 5-3.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid (CID 70681730) is (2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid is NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The InChIKey is ZKKIOLGROGUAEJ-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H20N4O6/c13-4-9(18)14-5-10(19)16-3-1-2-8(16)11(20)15-7(6-17)12(21)22/h7-8,17H,1-6,13H2,(H,14,18)(H,15,20)(H,21,22)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid has a molecular weight of 316.31 g/mol, XLogP of -3.39, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 70681730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).