(2S)-5-amino-2-[[2-(butan-2-ylamino)acetyl]amino]-5-oxopentanoic acid

C11H21N3O4 — CID 61162097

IUPAC(2S)-5-amino-2-[[2-(butan-2-ylamino)acetyl]amino]-5-oxopentanoic acid
SMILESCCC(C)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C11H21N3O4/c1-3-7(2)13-6-10(16)14-8(11(17)18)4-5-9(12)15/h7-8,13H,3-6H2,1-2H3,(H2,12,15)(H,14,16)(H,17,18)/t7?,8-/m0/s1
InChIKeyWBBSCLSKWMVZTA-MQWKRIRWSA-N
MW259.31 g/mol
LogP-0.79
Rot. Bonds9

About (2S)-5-amino-2-[[2-(butan-2-ylamino)acetyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[2-(butan-2-ylamino)acetyl]amino]-5-oxopentanoic acid (PubChem CID 61162097) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is (2S)-5-amino-2-[[2-(butan-2-ylamino)acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[2-(butan-2-ylamino)acetyl]amino]-5-oxopentanoic acid
PubChem CID61162097
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name(2S)-5-amino-2-[[2-(butan-2-ylamino)acetyl]amino]-5-oxopentanoic acid
SMILESCCC(C)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C11H21N3O4/c1-3-7(2)13-6-10(16)14-8(11(17)18)4-5-9(12)15/h7-8,13H,3-6H2,1-2H3,(H2,12,15)(H,14,16)(H,17,18)/t7?,8-/m0/s1
InChIKeyWBBSCLSKWMVZTA-MQWKRIRWSA-N
XLogP-0.79
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(butan-2-ylamino)acetyl]amino]-4-hydroxybutanoic acid
CID 107825058
(2S)-5-amino-2-(butan-2-ylcarbamoylamino)-5-oxopentanoic acid
CID 61189349
2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123933276
2-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123280236
(2S)-5-amino-5-oxo-2-[[2-(3-oxobutanoylamino)acetyl]amino]pentanoic acid
CID 40551281
(2S)-5-amino-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 145456145
(2R)-5-amino-2-(4-aminopentanoylamino)-5-oxopentanoic acid
CID 114006011
2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid
CID 18293954
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
5-amino-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 18318649
(2R)-5-amino-2-(heptanoylamino)-5-oxopentanoic acid
CID 107830072
(2S)-5-amino-2-(nonadecanoylamino)-5-oxopentanoic acid
CID 171116797

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[2-(butan-2-ylamino)acetyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[2-(butan-2-ylamino)acetyl]amino]-5-oxopentanoic acid (CID 61162097) is (2S)-5-amino-2-[[2-(butan-2-ylamino)acetyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[2-(butan-2-ylamino)acetyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[2-(butan-2-ylamino)acetyl]amino]-5-oxopentanoic acid is CCC(C)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[2-(butan-2-ylamino)acetyl]amino]-5-oxopentanoic acid?
The InChIKey is WBBSCLSKWMVZTA-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H21N3O4/c1-3-7(2)13-6-10(16)14-8(11(17)18)4-5-9(12)15/h7-8,13H,3-6H2,1-2H3,(H2,12,15)(H,14,16)(H,17,18)/t7?,8-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[2-(butan-2-ylamino)acetyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[2-(butan-2-ylamino)acetyl]amino]-5-oxopentanoic acid has a molecular weight of 259.31 g/mol, XLogP of -0.79, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[2-(butan-2-ylamino)acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 61162097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).