(2S)-2-(2-propan-2-yloxyethylcarbamoylamino)propanoic acid

C9H18N2O4 — CID 104763805

IUPAC(2S)-2-(2-propan-2-yloxyethylcarbamoylamino)propanoic acid
SMILESCC(C)OCCNC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-6(2)15-5-4-10-9(14)11-7(3)8(12)13/h6-7H,4-5H2,1-3H3,(H,12,13)(H2,10,11,14)/t7-/m0/s1
InChIKeyGIGCZTJIWFEQBA-ZETCQYMHSA-N
MW218.25 g/mol
LogP0.18
Rot. Bonds6

About (2S)-2-(2-propan-2-yloxyethylcarbamoylamino)propanoic acid

(2S)-2-(2-propan-2-yloxyethylcarbamoylamino)propanoic acid (PubChem CID 104763805) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is (2S)-2-(2-propan-2-yloxyethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-propan-2-yloxyethylcarbamoylamino)propanoic acid
PubChem CID104763805
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name(2S)-2-(2-propan-2-yloxyethylcarbamoylamino)propanoic acid
SMILESCC(C)OCCNC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-6(2)15-5-4-10-9(14)11-7(3)8(12)13/h6-7H,4-5H2,1-3H3,(H,12,13)(H2,10,11,14)/t7-/m0/s1
InChIKeyGIGCZTJIWFEQBA-ZETCQYMHSA-N
XLogP0.18
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[2-[[(1R)-1-carboxyethyl]carbamoylamino]ethylcarbamoylamino]propanoic acid
CID 11966085
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CID 104763656
(2S)-2-(2-aminoethylcarbamoylamino)propanoic acid
CID 61403135
2-phenyl-2-(2-propan-2-yloxyethylcarbamoylamino)acetic acid
CID 104763777
3-(2-propan-2-yloxyethylcarbamoylamino)hexanoic acid
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(2R)-2-(3-propoxypropylcarbamoylamino)propanoic acid
CID 82943097
(2R)-2-(2-cyclohexyloxyethylcarbamoylamino)propanoic acid
CID 78952396
2-(2-methoxyethoxymethylcarbamoylamino)propanoic acid
CID 108894318
4-methyl-2-(3-propan-2-yloxypropylcarbamoylamino)pentanoic acid
CID 5023520
(E)-4-oxo-4-(2-propan-2-yloxyethylcarbamoylamino)but-2-enoic acid
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4-oxo-4-(2-propan-2-yloxyethylcarbamoylamino)butanoic acid
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2-propan-2-yloxyethylurea
CID 22179539

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-propan-2-yloxyethylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-2-(2-propan-2-yloxyethylcarbamoylamino)propanoic acid (CID 104763805) is (2S)-2-(2-propan-2-yloxyethylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(2-propan-2-yloxyethylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-2-(2-propan-2-yloxyethylcarbamoylamino)propanoic acid is CC(C)OCCNC(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(2-propan-2-yloxyethylcarbamoylamino)propanoic acid?
The InChIKey is GIGCZTJIWFEQBA-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-6(2)15-5-4-10-9(14)11-7(3)8(12)13/h6-7H,4-5H2,1-3H3,(H,12,13)(H2,10,11,14)/t7-/m0/s1.
What are the key properties of (2S)-2-(2-propan-2-yloxyethylcarbamoylamino)propanoic acid?
(2S)-2-(2-propan-2-yloxyethylcarbamoylamino)propanoic acid has a molecular weight of 218.25 g/mol, XLogP of 0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-propan-2-yloxyethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 104763805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).