(2S)-2-(butanoylamino)-4-methylselanylbutanoic acid

C9H17NO3Se — CID 89313972

IUPAC(2S)-2-(butanoylamino)-4-methylselanylbutanoic acid
SMILESCCCC(=O)N[C@@H](CC[Se]C)C(=O)O
InChIInChI=1S/C9H17NO3Se/c1-3-4-8(11)10-7(9(12)13)5-6-14-2/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKeyMAAQOLHQJYXEDR-ZETCQYMHSA-N
MW266.20 g/mol
LogP0.92
Rot. Bonds7

About (2S)-2-(butanoylamino)-4-methylselanylbutanoic acid

(2S)-2-(butanoylamino)-4-methylselanylbutanoic acid (PubChem CID 89313972) has the molecular formula C9H17NO3Se and a molecular weight of 266.20 g/mol. Its IUPAC name is (2S)-2-(butanoylamino)-4-methylselanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(butanoylamino)-4-methylselanylbutanoic acid
PubChem CID89313972
Molecular FormulaC9H17NO3Se
Molecular Weight266.20 g/mol
Exact Mass267.04
IUPAC Name(2S)-2-(butanoylamino)-4-methylselanylbutanoic acid
SMILESCCCC(=O)N[C@@H](CC[Se]C)C(=O)O
InChIInChI=1S/C9H17NO3Se/c1-3-4-8(11)10-7(9(12)13)5-6-14-2/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKeyMAAQOLHQJYXEDR-ZETCQYMHSA-N
XLogP0.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(butanoylamino)pentanoic acid
CID 107562849
(2S)-2-(hydroxyamino)-4-methylselanylbutanoic acid
CID 87429227
(2S)-2-(butanoylamino)-5-oxopentanoic acid
CID 174872507
2-(butanoylamino)-5-oxopentanoic acid
CID 123955857
2-(butanoylamino)butanedioic acid;zinc
CID 174973870
sodium;2-(butanoylamino)butanedioic acid;hydride
CID 174974631
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
(2R)-7-amino-2-(butanoylamino)oct-7-enoic acid
CID 59958595
2-(butanoylamino)-5-[[5-[[1-carboxy-4-[[1-carboxy-4-[[5-[[1-carboxy-4-[[1-carboxy-4-[(1-methoxy-1,5-dioxohexan-2-yl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 177284966
5-[[5-[[5-[[4-[[5-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-2-[[4-[[4-(butanoylamino)-5-methoxy-5-oxopentanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 177284901
2-[[4-carboxy-4-[[4-carboxy-4-(methylamino)butanoyl]amino]butanoyl]amino]-5-oxooctanoic acid
CID 176567888
3-(butanoylamino)-2-oxohexanoic acid
CID 57033030

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(butanoylamino)-4-methylselanylbutanoic acid?
The IUPAC name of (2S)-2-(butanoylamino)-4-methylselanylbutanoic acid (CID 89313972) is (2S)-2-(butanoylamino)-4-methylselanylbutanoic acid.
What is the SMILES notation for (2S)-2-(butanoylamino)-4-methylselanylbutanoic acid?
The canonical SMILES for (2S)-2-(butanoylamino)-4-methylselanylbutanoic acid is CCCC(=O)N[C@@H](CC[Se]C)C(=O)O.
What is the InChIKey of (2S)-2-(butanoylamino)-4-methylselanylbutanoic acid?
The InChIKey is MAAQOLHQJYXEDR-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO3Se/c1-3-4-8(11)10-7(9(12)13)5-6-14-2/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-(butanoylamino)-4-methylselanylbutanoic acid?
(2S)-2-(butanoylamino)-4-methylselanylbutanoic acid has a molecular weight of 266.20 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(butanoylamino)-4-methylselanylbutanoic acid is sourced from PubChem (CID 89313972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).