(2S)-2-hydroxy-3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]propanoic acid

C9H18N2O5 — CID 107839205

IUPAC(2S)-2-hydroxy-3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]propanoic acid
SMILESCC(C)N(CCO)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C9H18N2O5/c1-6(2)11(3-4-12)9(16)10-5-7(13)8(14)15/h6-7,12-13H,3-5H2,1-2H3,(H,10,16)(H,14,15)/t7-/m0/s1
InChIKeyQMESNZZMLXOKTN-ZETCQYMHSA-N
MW234.25 g/mol
LogP-1.16
Rot. Bonds6

About (2S)-2-hydroxy-3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]propanoic acid

(2S)-2-hydroxy-3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]propanoic acid (PubChem CID 107839205) has the molecular formula C9H18N2O5 and a molecular weight of 234.25 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]propanoic acid
PubChem CID107839205
Molecular FormulaC9H18N2O5
Molecular Weight234.25 g/mol
Exact Mass234.12
IUPAC Name(2S)-2-hydroxy-3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]propanoic acid
SMILESCC(C)N(CCO)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C9H18N2O5/c1-6(2)11(3-4-12)9(16)10-5-7(13)8(14)15/h6-7,12-13H,3-5H2,1-2H3,(H,10,16)(H,14,15)/t7-/m0/s1
InChIKeyQMESNZZMLXOKTN-ZETCQYMHSA-N
XLogP-1.16
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-3-[[(2-methoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]propanoic acid
CID 66168049
(2S)-2-hydroxy-3-[[(2-methoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]propanoic acid
CID 107839292
(2S)-3-[[butan-2-yl(butyl)carbamoyl]amino]-2-hydroxypropanoic acid
CID 107839256
(2R)-3-hydroxy-2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]propanoic acid
CID 80756986
2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-3-methylbutanoic acid
CID 54995171
3-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]-2-methoxypropanoic acid
CID 106109959
(2S)-2-hydroxy-3-[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 107838915
2-hydroxy-3-[[methyl(propyl)carbamoyl]amino]propanoic acid
CID 66167993
(2S)-2-hydroxy-4-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid
CID 114007355
3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 54994879
4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 114007357
2-methoxy-3-[[propan-2-yl(propyl)carbamoyl]amino]propanoic acid
CID 106109710

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]propanoic acid (CID 107839205) is (2S)-2-hydroxy-3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]propanoic acid is CC(C)N(CCO)C(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]propanoic acid?
The InChIKey is QMESNZZMLXOKTN-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H18N2O5/c1-6(2)11(3-4-12)9(16)10-5-7(13)8(14)15/h6-7,12-13H,3-5H2,1-2H3,(H,10,16)(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]propanoic acid?
(2S)-2-hydroxy-3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]propanoic acid has a molecular weight of 234.25 g/mol, XLogP of -1.16, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 107839205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).