(2S)-2-(cyclobutylmethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid

C13H24N2O4 — CID 112737539

IUPAC(2S)-2-(cyclobutylmethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(C)(C)OC[C@H](NC(=O)NCC1CCC1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-13(2,3)19-8-10(11(16)17)15-12(18)14-7-9-5-4-6-9/h9-10H,4-8H2,1-3H3,(H,16,17)(H2,14,15,18)/t10-/m0/s1
InChIKeyJXAXOGSLJCTGPU-JTQLQIEISA-N
MW272.34 g/mol
LogP1.35
Rot. Bonds6

About (2S)-2-(cyclobutylmethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid

(2S)-2-(cyclobutylmethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid (PubChem CID 112737539) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is (2S)-2-(cyclobutylmethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclobutylmethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid
PubChem CID112737539
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name(2S)-2-(cyclobutylmethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(C)(C)OC[C@H](NC(=O)NCC1CCC1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-13(2,3)19-8-10(11(16)17)15-12(18)14-7-9-5-4-6-9/h9-10H,4-8H2,1-3H3,(H,16,17)(H2,14,15,18)/t10-/m0/s1
InChIKeyJXAXOGSLJCTGPU-JTQLQIEISA-N
XLogP1.35
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2,2-difluoroethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 112737581
(2S)-4-amino-2-(cyclobutylmethylcarbamoylamino)-4-oxobutanoic acid
CID 63714418
(2S)-2-(cyclopentylmethylcarbamoylamino)-4-hydroxybutanoic acid
CID 107826145
(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid
CID 112737475
3-methoxy-2-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid
CID 81084966
3-methoxy-2-(oxan-3-ylmethylcarbamoylamino)propanoic acid
CID 81085795
2-(cyclopropylmethylcarbamoylamino)-3-hydroxypropanoic acid
CID 61181267
(2S)-2-(cyclopropylmethylcarbamoylamino)-4-methylpentanoic acid
CID 61183008
1-(cyclopentylmethyl)-3-propan-2-ylurea
CID 84521639
(2S)-2-(cyclopropylmethylcarbamoylamino)pentanedioic acid
CID 61183186
methyl 2-(ethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 4204339
2-(oxan-4-ylmethylcarbamoylamino)butanoic acid
CID 63708074

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclobutylmethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The IUPAC name of (2S)-2-(cyclobutylmethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid (CID 112737539) is (2S)-2-(cyclobutylmethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid.
What is the SMILES notation for (2S)-2-(cyclobutylmethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The canonical SMILES for (2S)-2-(cyclobutylmethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid is CC(C)(C)OC[C@H](NC(=O)NCC1CCC1)C(=O)O.
What is the InChIKey of (2S)-2-(cyclobutylmethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The InChIKey is JXAXOGSLJCTGPU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H24N2O4/c1-13(2,3)19-8-10(11(16)17)15-12(18)14-7-9-5-4-6-9/h9-10H,4-8H2,1-3H3,(H,16,17)(H2,14,15,18)/t10-/m0/s1.
What are the key properties of (2S)-2-(cyclobutylmethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
(2S)-2-(cyclobutylmethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclobutylmethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid is sourced from PubChem (CID 112737539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).