(2S)-2-hydroxy-4-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid

C12H24N2O5 — CID 114007355

IUPAC(2S)-2-hydroxy-4-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid
SMILESCCC(CC)N(CCO)C(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C12H24N2O5/c1-3-9(4-2)14(7-8-15)12(19)13-6-5-10(16)11(17)18/h9-10,15-16H,3-8H2,1-2H3,(H,13,19)(H,17,18)/t10-/m0/s1
InChIKeyBSAJLOLSNNCDQD-JTQLQIEISA-N
MW276.33 g/mol
LogP0.01
Rot. Bonds9

About (2S)-2-hydroxy-4-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid

(2S)-2-hydroxy-4-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid (PubChem CID 114007355) has the molecular formula C12H24N2O5 and a molecular weight of 276.33 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid
PubChem CID114007355
Molecular FormulaC12H24N2O5
Molecular Weight276.33 g/mol
Exact Mass276.17
IUPAC Name(2S)-2-hydroxy-4-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid
SMILESCCC(CC)N(CCO)C(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C12H24N2O5/c1-3-9(4-2)14(7-8-15)12(19)13-6-5-10(16)11(17)18/h9-10,15-16H,3-8H2,1-2H3,(H,13,19)(H,17,18)/t10-/m0/s1
InChIKeyBSAJLOLSNNCDQD-JTQLQIEISA-N
XLogP0.01
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-hydroxy-4-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid with MolForge

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Related Compounds

4-(dimethylcarbamoylamino)-2-hydroxybutanoic acid
CID 104936189
(2S)-2-hydroxy-4-(2-methylbutanoylamino)butanoic acid
CID 107834276
2-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]-3-methylbutanoic acid
CID 54998159
4-[[cyclopentyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 114007356
(2S)-4-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107839988
(2S)-2-hydroxy-3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]propanoic acid
CID 107839205
(2S)-4-[[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107839189
4-(2-ethylbutanoylamino)-2-hydroxybutanoic acid
CID 107832641
4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 114007357
(2S)-4-[[2-(dimethylamino)ethyl-propylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107839519
2-hydroxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 107839320
4-[[ethyl(2-methoxyethyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107838885

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid (CID 114007355) is (2S)-2-hydroxy-4-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid is CCC(CC)N(CCO)C(=O)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-4-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid?
The InChIKey is BSAJLOLSNNCDQD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H24N2O5/c1-3-9(4-2)14(7-8-15)12(19)13-6-5-10(16)11(17)18/h9-10,15-16H,3-8H2,1-2H3,(H,13,19)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid?
(2S)-2-hydroxy-4-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid has a molecular weight of 276.33 g/mol, XLogP of 0.01, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 114007355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).