(2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid

C8H15N3O4 — CID 28737850

IUPAC(2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid
SMILESCC(C)NC(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C8H15N3O4/c1-4(2)10-8(15)11-5(7(13)14)3-6(9)12/h4-5H,3H2,1-2H3,(H2,9,12)(H,13,14)(H2,10,11,15)/t5-/m0/s1
InChIKeyCWCVIFAXSOLEFY-YFKPBYRVSA-N
MW217.22 g/mol
LogP-0.98
Rot. Bonds5

About (2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid

(2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid (PubChem CID 28737850) has the molecular formula C8H15N3O4 and a molecular weight of 217.22 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid
PubChem CID28737850
Molecular FormulaC8H15N3O4
Molecular Weight217.22 g/mol
Exact Mass217.11
IUPAC Name(2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid
SMILESCC(C)NC(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C8H15N3O4/c1-4(2)10-8(15)11-5(7(13)14)3-6(9)12/h4-5H,3H2,1-2H3,(H2,9,12)(H,13,14)(H2,10,11,15)/t5-/m0/s1
InChIKeyCWCVIFAXSOLEFY-YFKPBYRVSA-N
XLogP-0.98
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-amino-2-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-4-oxobutanoic acid
CID 104870476
4-amino-2-(ethylcarbamoylamino)-4-oxobutanoic acid
CID 43164836
4-amino-4-oxo-2-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
CID 61158475
(2S)-4-amino-2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-oxobutanoic acid
CID 55230557
(2R)-4-amino-2-(hexan-2-ylcarbamoylamino)-4-oxobutanoic acid
CID 107827459
(2R)-4-amino-4-oxo-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid
CID 107829038
(2R)-4-amino-2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-4-oxobutanoic acid
CID 107826942
(2R)-4-amino-2-[1-(diethylamino)propan-2-ylcarbamoylamino]-4-oxobutanoic acid
CID 107827361
4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid
CID 61156639
4-amino-2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-4-oxobutanoic acid
CID 103112595
(2R)-4-amino-2-(3-aminobutanoylamino)-4-oxobutanoic acid
CID 103870227
(2S)-4-amino-4-oxo-2-(2,2,3-trimethylbutylcarbamoylamino)butanoic acid
CID 114101316

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid (CID 28737850) is (2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid is CC(C)NC(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid?
The InChIKey is CWCVIFAXSOLEFY-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H15N3O4/c1-4(2)10-8(15)11-5(7(13)14)3-6(9)12/h4-5H,3H2,1-2H3,(H2,9,12)(H,13,14)(H2,10,11,15)/t5-/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid?
(2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid has a molecular weight of 217.22 g/mol, XLogP of -0.98, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 28737850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).