(2S)-2-[[(2S,4R)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carbonyl]amino]pentanedioic acid

C12H19N3O7 — CID 11902976

IUPAC(2S)-2-[[(2S,4R)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESNCC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C12H19N3O7/c13-4-9(17)15-5-6(16)3-8(15)11(20)14-7(12(21)22)1-2-10(18)19/h6-8,16H,1-5,13H2,(H,14,20)(H,18,19)(H,21,22)/t6-,7+,8+/m1/s1
InChIKeyMPZCPLJCORMPJI-CSMHCCOUSA-N
MW317.30 g/mol
LogP-2.66
Rot. Bonds7

About (2S)-2-[[(2S,4R)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carbonyl]amino]pentanedioic acid

(2S)-2-[[(2S,4R)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carbonyl]amino]pentanedioic acid (PubChem CID 11902976) has the molecular formula C12H19N3O7 and a molecular weight of 317.30 g/mol. Its IUPAC name is (2S)-2-[[(2S,4R)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,4R)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carbonyl]amino]pentanedioic acid
PubChem CID11902976
Molecular FormulaC12H19N3O7
Molecular Weight317.30 g/mol
Exact Mass317.12
IUPAC Name(2S)-2-[[(2S,4R)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESNCC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C12H19N3O7/c13-4-9(17)15-5-6(16)3-8(15)11(20)14-7(12(21)22)1-2-10(18)19/h6-8,16H,1-5,13H2,(H,14,20)(H,18,19)(H,21,22)/t6-,7+,8+/m1/s1
InChIKeyMPZCPLJCORMPJI-CSMHCCOUSA-N
XLogP-2.66
TPSA170.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 5-2.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,4R)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S,4R)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carbonyl]amino]pentanedioic acid (CID 11902976) is (2S)-2-[[(2S,4R)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S,4R)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S,4R)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carbonyl]amino]pentanedioic acid is NCC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,4R)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carbonyl]amino]pentanedioic acid?
The InChIKey is MPZCPLJCORMPJI-CSMHCCOUSA-N. The full InChI is InChI=1S/C12H19N3O7/c13-4-9(17)15-5-6(16)3-8(15)11(20)14-7(12(21)22)1-2-10(18)19/h6-8,16H,1-5,13H2,(H,14,20)(H,18,19)(H,21,22)/t6-,7+,8+/m1/s1.
What are the key properties of (2S)-2-[[(2S,4R)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carbonyl]amino]pentanedioic acid?
(2S)-2-[[(2S,4R)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 317.30 g/mol, XLogP of -2.66, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,4R)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 11902976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).