(2S,4S)-2-amino-4-[3-[(2R)-2-carboxyazetidin-1-yl]propylamino]pentanedioic acid

C12H21N3O6 — CID 162962112

IUPAC(2S,4S)-2-amino-4-[3-[(2R)-2-carboxyazetidin-1-yl]propylamino]pentanedioic acid
SMILESN[C@@H](C[C@H](NCCCN1CC[C@@H]1C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O6/c13-7(10(16)17)6-8(11(18)19)14-3-1-4-15-5-2-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9+/m0/s1
InChIKeySHVGFPYBLKGSOO-XHNCKOQMSA-N
MW303.31 g/mol
LogP-1.62
Rot. Bonds10

About (2S,4S)-2-amino-4-[3-[(2R)-2-carboxyazetidin-1-yl]propylamino]pentanedioic acid

(2S,4S)-2-amino-4-[3-[(2R)-2-carboxyazetidin-1-yl]propylamino]pentanedioic acid (PubChem CID 162962112) has the molecular formula C12H21N3O6 and a molecular weight of 303.31 g/mol. Its IUPAC name is (2S,4S)-2-amino-4-[3-[(2R)-2-carboxyazetidin-1-yl]propylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S,4S)-2-amino-4-[3-[(2R)-2-carboxyazetidin-1-yl]propylamino]pentanedioic acid
PubChem CID162962112
Molecular FormulaC12H21N3O6
Molecular Weight303.31 g/mol
Exact Mass303.14
IUPAC Name(2S,4S)-2-amino-4-[3-[(2R)-2-carboxyazetidin-1-yl]propylamino]pentanedioic acid
SMILESN[C@@H](C[C@H](NCCCN1CC[C@@H]1C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O6/c13-7(10(16)17)6-8(11(18)19)14-3-1-4-15-5-2-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9+/m0/s1
InChIKeySHVGFPYBLKGSOO-XHNCKOQMSA-N
XLogP-1.62
TPSA153.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 5-1.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-amino-4-[3-[(2R)-2-carboxyazetidin-1-yl]propylamino]pentanedioic acid?
The IUPAC name of (2S,4S)-2-amino-4-[3-[(2R)-2-carboxyazetidin-1-yl]propylamino]pentanedioic acid (CID 162962112) is (2S,4S)-2-amino-4-[3-[(2R)-2-carboxyazetidin-1-yl]propylamino]pentanedioic acid.
What is the SMILES notation for (2S,4S)-2-amino-4-[3-[(2R)-2-carboxyazetidin-1-yl]propylamino]pentanedioic acid?
The canonical SMILES for (2S,4S)-2-amino-4-[3-[(2R)-2-carboxyazetidin-1-yl]propylamino]pentanedioic acid is N[C@@H](C[C@H](NCCCN1CC[C@@H]1C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S,4S)-2-amino-4-[3-[(2R)-2-carboxyazetidin-1-yl]propylamino]pentanedioic acid?
The InChIKey is SHVGFPYBLKGSOO-XHNCKOQMSA-N. The full InChI is InChI=1S/C12H21N3O6/c13-7(10(16)17)6-8(11(18)19)14-3-1-4-15-5-2-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9+/m0/s1.
What are the key properties of (2S,4S)-2-amino-4-[3-[(2R)-2-carboxyazetidin-1-yl]propylamino]pentanedioic acid?
(2S,4S)-2-amino-4-[3-[(2R)-2-carboxyazetidin-1-yl]propylamino]pentanedioic acid has a molecular weight of 303.31 g/mol, XLogP of -1.62, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-amino-4-[3-[(2R)-2-carboxyazetidin-1-yl]propylamino]pentanedioic acid is sourced from PubChem (CID 162962112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).