(6S)-2,6-diamino-2-[2-(2-amino-2-carboxyethyl)selanylethyl]-3-oxoheptanedioic acid

C12H21N3O7Se — CID 21125605

IUPAC(6S)-2,6-diamino-2-[2-(2-amino-2-carboxyethyl)selanylethyl]-3-oxoheptanedioic acid
SMILESNC(C[Se]CCC(N)(C(=O)O)C(=O)CC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O7Se/c13-6(9(17)18)1-2-8(16)12(15,11(21)22)3-4-23-5-7(14)10(19)20/h6-7H,1-5,13-15H2,(H,17,18)(H,19,20)(H,21,22)/t6-,7?,12?/m0/s1
InChIKeyZKUAFIUEESAMMU-IUWAKFPWSA-N
MW398.27 g/mol
LogP-2.13
Rot. Bonds12

About (6S)-2,6-diamino-2-[2-(2-amino-2-carboxyethyl)selanylethyl]-3-oxoheptanedioic acid

(6S)-2,6-diamino-2-[2-(2-amino-2-carboxyethyl)selanylethyl]-3-oxoheptanedioic acid (PubChem CID 21125605) has the molecular formula C12H21N3O7Se and a molecular weight of 398.27 g/mol. Its IUPAC name is (6S)-2,6-diamino-2-[2-(2-amino-2-carboxyethyl)selanylethyl]-3-oxoheptanedioic acid.

Molecular Properties

Compound Name(6S)-2,6-diamino-2-[2-(2-amino-2-carboxyethyl)selanylethyl]-3-oxoheptanedioic acid
PubChem CID21125605
Molecular FormulaC12H21N3O7Se
Molecular Weight398.27 g/mol
Exact Mass399.05
IUPAC Name(6S)-2,6-diamino-2-[2-(2-amino-2-carboxyethyl)selanylethyl]-3-oxoheptanedioic acid
SMILESNC(C[Se]CCC(N)(C(=O)O)C(=O)CC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O7Se/c13-6(9(17)18)1-2-8(16)12(15,11(21)22)3-4-23-5-7(14)10(19)20/h6-7H,1-5,13-15H2,(H,17,18)(H,19,20)(H,21,22)/t6-,7?,12?/m0/s1
InChIKeyZKUAFIUEESAMMU-IUWAKFPWSA-N
XLogP-2.13
TPSA207.03 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.27
LogP ≤ 5-2.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4,8-diamino-5-oxooctane-1,4,8-tricarboxylic acid
CID 19389848
(2S,6S)-2,6-diamino-2-but-2-ynyl-3-oxoheptanedioic acid
CID 169409392
(2S)-2-amino-3-[(2R)-2-amino-2-carboxyethyl]selanylpropanoic acid
CID 163103371
2,6-diamino-6-methyl-5,7-dioxoheptanoic acid
CID 173288800
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
2-amino-6,6-dimethyl-5-oxooctanoic acid
CID 126684386
2-amino-3-ethylselanylpropanoic acid
CID 71337670
(2S)-5-amino-2-[[3-(2-amino-2-carboxyethyl)selanyl-1-carboxypropyl]amino]-5-oxopentanoic acid
CID 127261891
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884
2-amino-4-[(3-amino-3-carboxypropyl)diselanyl]butanoic acid
CID 24496

Frequently Asked Questions

What is the IUPAC name of (6S)-2,6-diamino-2-[2-(2-amino-2-carboxyethyl)selanylethyl]-3-oxoheptanedioic acid?
The IUPAC name of (6S)-2,6-diamino-2-[2-(2-amino-2-carboxyethyl)selanylethyl]-3-oxoheptanedioic acid (CID 21125605) is (6S)-2,6-diamino-2-[2-(2-amino-2-carboxyethyl)selanylethyl]-3-oxoheptanedioic acid.
What is the SMILES notation for (6S)-2,6-diamino-2-[2-(2-amino-2-carboxyethyl)selanylethyl]-3-oxoheptanedioic acid?
The canonical SMILES for (6S)-2,6-diamino-2-[2-(2-amino-2-carboxyethyl)selanylethyl]-3-oxoheptanedioic acid is NC(C[Se]CCC(N)(C(=O)O)C(=O)CC[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (6S)-2,6-diamino-2-[2-(2-amino-2-carboxyethyl)selanylethyl]-3-oxoheptanedioic acid?
The InChIKey is ZKUAFIUEESAMMU-IUWAKFPWSA-N. The full InChI is InChI=1S/C12H21N3O7Se/c13-6(9(17)18)1-2-8(16)12(15,11(21)22)3-4-23-5-7(14)10(19)20/h6-7H,1-5,13-15H2,(H,17,18)(H,19,20)(H,21,22)/t6-,7?,12?/m0/s1.
What are the key properties of (6S)-2,6-diamino-2-[2-(2-amino-2-carboxyethyl)selanylethyl]-3-oxoheptanedioic acid?
(6S)-2,6-diamino-2-[2-(2-amino-2-carboxyethyl)selanylethyl]-3-oxoheptanedioic acid has a molecular weight of 398.27 g/mol, XLogP of -2.13, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2,6-diamino-2-[2-(2-amino-2-carboxyethyl)selanylethyl]-3-oxoheptanedioic acid is sourced from PubChem (CID 21125605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).