(2S)-5-amino-2-[[3-(2-amino-2-carboxyethyl)selanyl-1-carboxypropyl]amino]-5-oxopentanoic acid

C12H21N3O7Se — CID 127261891

IUPAC(2S)-5-amino-2-[[3-(2-amino-2-carboxyethyl)selanyl-1-carboxypropyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(CC[Se]CC(N)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O7Se/c13-6(10(17)18)5-23-4-3-8(12(21)22)15-7(11(19)20)1-2-9(14)16/h6-8,15H,1-5,13H2,(H2,14,16)(H,17,18)(H,19,20)(H,21,22)/t6?,7-,8?/m0/s1
InChIKeyOWBNAAUBKARVQC-WTIBDHCWSA-N
MW398.27 g/mol
LogP-1.91
Rot. Bonds13

About (2S)-5-amino-2-[[3-(2-amino-2-carboxyethyl)selanyl-1-carboxypropyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[3-(2-amino-2-carboxyethyl)selanyl-1-carboxypropyl]amino]-5-oxopentanoic acid (PubChem CID 127261891) has the molecular formula C12H21N3O7Se and a molecular weight of 398.27 g/mol. Its IUPAC name is (2S)-5-amino-2-[[3-(2-amino-2-carboxyethyl)selanyl-1-carboxypropyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[3-(2-amino-2-carboxyethyl)selanyl-1-carboxypropyl]amino]-5-oxopentanoic acid
PubChem CID127261891
Molecular FormulaC12H21N3O7Se
Molecular Weight398.27 g/mol
Exact Mass399.05
IUPAC Name(2S)-5-amino-2-[[3-(2-amino-2-carboxyethyl)selanyl-1-carboxypropyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(CC[Se]CC(N)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O7Se/c13-6(10(17)18)5-23-4-3-8(12(21)22)15-7(11(19)20)1-2-9(14)16/h6-8,15H,1-5,13H2,(H2,14,16)(H,17,18)(H,19,20)(H,21,22)/t6?,7-,8?/m0/s1
InChIKeyOWBNAAUBKARVQC-WTIBDHCWSA-N
XLogP-1.91
TPSA193.04 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.27
LogP ≤ 5-1.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-5-amino-2-[[3-(2-amino-2-carboxyethyl)selanyl-1-carboxypropyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2R)-5-amino-2-[[(1S)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 118658387
2,5-bis(15N)(azanyl)-5-oxopentanoic acid
CID 87103617
(2S)-2,5-diamino-5-oxo(413C)pentanoic acid
CID 71309916
2,5-diamino-5-oxopentanoic acid
CID 738
(2S)-2-amino-3-[(2R)-2-amino-2-carboxyethyl]selanylpropanoic acid
CID 163103371
2-acetamido-5-amino-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid
CID 23191188
aluminum 2,5-diamino-5-oxopentanoic acid
CID 20532187
2,5-diamino-5-oxopentanoic acid;dihydrochloride
CID 174895279
2,5-diamino-5-oxopentanoic acid;dihydrate
CID 174966770
(2S)-2,5-diamino-5-oxopentanoic acid;gold
CID 87376233
(2R)-5-amino-2-(carboxyamino)-5-oxopentanoic acid
CID 150215384
(2S)-2,5-diamino-5-oxopentanoic acid;propanedioic acid
CID 159876263

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[3-(2-amino-2-carboxyethyl)selanyl-1-carboxypropyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[3-(2-amino-2-carboxyethyl)selanyl-1-carboxypropyl]amino]-5-oxopentanoic acid (CID 127261891) is (2S)-5-amino-2-[[3-(2-amino-2-carboxyethyl)selanyl-1-carboxypropyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[3-(2-amino-2-carboxyethyl)selanyl-1-carboxypropyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[3-(2-amino-2-carboxyethyl)selanyl-1-carboxypropyl]amino]-5-oxopentanoic acid is NC(=O)CC[C@H](NC(CC[Se]CC(N)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[3-(2-amino-2-carboxyethyl)selanyl-1-carboxypropyl]amino]-5-oxopentanoic acid?
The InChIKey is OWBNAAUBKARVQC-WTIBDHCWSA-N. The full InChI is InChI=1S/C12H21N3O7Se/c13-6(10(17)18)5-23-4-3-8(12(21)22)15-7(11(19)20)1-2-9(14)16/h6-8,15H,1-5,13H2,(H2,14,16)(H,17,18)(H,19,20)(H,21,22)/t6?,7-,8?/m0/s1.
What are the key properties of (2S)-5-amino-2-[[3-(2-amino-2-carboxyethyl)selanyl-1-carboxypropyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[3-(2-amino-2-carboxyethyl)selanyl-1-carboxypropyl]amino]-5-oxopentanoic acid has a molecular weight of 398.27 g/mol, XLogP of -1.91, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[3-(2-amino-2-carboxyethyl)selanyl-1-carboxypropyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 127261891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).