(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid

C8H15N3O5 — CID 107826160

IUPAC(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
SMILESCN(CC(N)=O)C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C8H15N3O5/c1-11(4-6(9)13)8(16)10-5(2-3-12)7(14)15/h5,12H,2-4H2,1H3,(H2,9,13)(H,10,16)(H,14,15)/t5-/m0/s1
InChIKeyYTELIRFOFICEEG-YFKPBYRVSA-N
MW233.22 g/mol
LogP-2.05
Rot. Bonds6

About (2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid

(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid (PubChem CID 107826160) has the molecular formula C8H15N3O5 and a molecular weight of 233.22 g/mol. Its IUPAC name is (2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
PubChem CID107826160
Molecular FormulaC8H15N3O5
Molecular Weight233.22 g/mol
Exact Mass233.10
IUPAC Name(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
SMILESCN(CC(N)=O)C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C8H15N3O5/c1-11(4-6(9)13)8(16)10-5(2-3-12)7(14)15/h5,12H,2-4H2,1H3,(H2,9,13)(H,10,16)(H,14,15)/t5-/m0/s1
InChIKeyYTELIRFOFICEEG-YFKPBYRVSA-N
XLogP-2.05
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 5-2.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-hydroxy-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]butanoic acid
CID 107826441
(2R)-2-[[[2-(diethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107826744
(2S)-2-[[2,2-dimethylpropyl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid
CID 107827294
(2R)-5-amino-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]-5-oxopentanoic acid
CID 107831129
2-[[(2-amino-2-oxoethyl)-butylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 55003401
(2R)-4-hydroxy-2-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]amino]butanoic acid
CID 107826693
(2R)-4-hydroxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 107826407
(2S)-4-hydroxy-2-[[methyl(pentyl)carbamoyl]amino]butanoic acid
CID 107826115
(2R)-4-hydroxy-2-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]butanoic acid
CID 107828444
5-amino-2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-5-oxopentanoic acid
CID 63699583
(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-phenylpropanoic acid
CID 61198806
(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 61198805

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid (CID 107826160) is (2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid is CN(CC(N)=O)C(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid?
The InChIKey is YTELIRFOFICEEG-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H15N3O5/c1-11(4-6(9)13)8(16)10-5(2-3-12)7(14)15/h5,12H,2-4H2,1H3,(H2,9,13)(H,10,16)(H,14,15)/t5-/m0/s1.
What are the key properties of (2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid?
(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid has a molecular weight of 233.22 g/mol, XLogP of -2.05, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107826160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).