(4S)-4-amino-5-[[(1R)-1-carboxy-2-methylselanylethyl]amino]-5-oxopentanoic acid

C9H16N2O5Se — CID 87361496

IUPAC(4S)-4-amino-5-[[(1R)-1-carboxy-2-methylselanylethyl]amino]-5-oxopentanoic acid
SMILESC[Se]C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O5Se/c1-17-4-6(9(15)16)11-8(14)5(10)2-3-7(12)13/h5-6H,2-4,10H2,1H3,(H,11,14)(H,12,13)(H,15,16)/t5-,6-/m0/s1
InChIKeyFQAWNEKTCNOEFV-WDSKDSINSA-N
MW311.20 g/mol
LogP-1.08
Rot. Bonds8

About (4S)-4-amino-5-[[(1R)-1-carboxy-2-methylselanylethyl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(1R)-1-carboxy-2-methylselanylethyl]amino]-5-oxopentanoic acid (PubChem CID 87361496) has the molecular formula C9H16N2O5Se and a molecular weight of 311.20 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(1R)-1-carboxy-2-methylselanylethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[[(1R)-1-carboxy-2-methylselanylethyl]amino]-5-oxopentanoic acid
PubChem CID87361496
Molecular FormulaC9H16N2O5Se
Molecular Weight311.20 g/mol
Exact Mass312.02
IUPAC Name(4S)-4-amino-5-[[(1R)-1-carboxy-2-methylselanylethyl]amino]-5-oxopentanoic acid
SMILESC[Se]C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O5Se/c1-17-4-6(9(15)16)11-8(14)5(10)2-3-7(12)13/h5-6H,2-4,10H2,1H3,(H,11,14)(H,12,13)(H,15,16)/t5-,6-/m0/s1
InChIKeyFQAWNEKTCNOEFV-WDSKDSINSA-N
XLogP-1.08
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-amino-5-[[(1S)-2-amino-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 138674221
(2S)-2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoic acid
CID 79001418
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 67053722
4-amino-5-[[5-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18220251
(2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87874231
(2R)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 175767787
(4R)-4-amino-5-[[(2R)-1-[[(2R)-1-[[(1R)-2-amino-1-carboxyethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 175852688
4-amino-5-[[1-[[5-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263776
2-[[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18264939
2-[[5-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 18263773
5-amino-2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-5-oxopentanoic acid
CID 18220565
2-[[(2S)-2-aminohexanoyl]amino]pentanedioic acid
CID 107144810

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(1R)-1-carboxy-2-methylselanylethyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[[(1R)-1-carboxy-2-methylselanylethyl]amino]-5-oxopentanoic acid (CID 87361496) is (4S)-4-amino-5-[[(1R)-1-carboxy-2-methylselanylethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[[(1R)-1-carboxy-2-methylselanylethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[[(1R)-1-carboxy-2-methylselanylethyl]amino]-5-oxopentanoic acid is C[Se]C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O.
What is the InChIKey of (4S)-4-amino-5-[[(1R)-1-carboxy-2-methylselanylethyl]amino]-5-oxopentanoic acid?
The InChIKey is FQAWNEKTCNOEFV-WDSKDSINSA-N. The full InChI is InChI=1S/C9H16N2O5Se/c1-17-4-6(9(15)16)11-8(14)5(10)2-3-7(12)13/h5-6H,2-4,10H2,1H3,(H,11,14)(H,12,13)(H,15,16)/t5-,6-/m0/s1.
What are the key properties of (4S)-4-amino-5-[[(1R)-1-carboxy-2-methylselanylethyl]amino]-5-oxopentanoic acid?
(4S)-4-amino-5-[[(1R)-1-carboxy-2-methylselanylethyl]amino]-5-oxopentanoic acid has a molecular weight of 311.20 g/mol, XLogP of -1.08, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[[(1R)-1-carboxy-2-methylselanylethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 87361496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).