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

C10H18F2N2O4 — CID 112737581

IUPAC(2S)-2-(2,2-difluoroethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(C)(C)OC[C@H](NC(=O)NCC(F)F)C(=O)O
InChIInChI=1S/C10H18F2N2O4/c1-10(2,3)18-5-6(8(15)16)14-9(17)13-4-7(11)12/h6-7H,4-5H2,1-3H3,(H,15,16)(H2,13,14,17)/t6-/m0/s1
InChIKeyUNLHIOJQBPYLIS-LURJTMIESA-N
MW268.26 g/mol
LogP0.82
Rot. Bonds6

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

(2S)-2-(2,2-difluoroethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid (PubChem CID 112737581) has the molecular formula C10H18F2N2O4 and a molecular weight of 268.26 g/mol. Its IUPAC name is (2S)-2-(2,2-difluoroethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,2-difluoroethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid
PubChem CID112737581
Molecular FormulaC10H18F2N2O4
Molecular Weight268.26 g/mol
Exact Mass268.12
IUPAC Name(2S)-2-(2,2-difluoroethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(C)(C)OC[C@H](NC(=O)NCC(F)F)C(=O)O
InChIInChI=1S/C10H18F2N2O4/c1-10(2,3)18-5-6(8(15)16)14-9(17)13-4-7(11)12/h6-7H,4-5H2,1-3H3,(H,15,16)(H2,13,14,17)/t6-/m0/s1
InChIKeyUNLHIOJQBPYLIS-LURJTMIESA-N
XLogP0.82
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(2,2-difluoroethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(cyclobutylmethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 112737539
methyl 2-(ethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 4204339
2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 23363391
(2S)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 14059342
(2S)-2-(2,2-difluoroethylcarbamoylamino)propanoic acid
CID 115408123
2-(2,2-difluoroethylcarbamoylamino)-3-methylbutanoic acid
CID 115408104
1-(2,2-difluoroethyl)-3-propan-2-ylurea
CID 87414397
2-(2,2-difluoroethylcarbamoylamino)-3-phenylpropanoic acid
CID 112703481
(2S,3R)-2-(2,2-difluoroethylcarbamoylamino)-3-hydroxybutanoic acid
CID 104966469
2-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoylamino]pentanoic acid
CID 112588497
(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid
CID 112737475
2-(ethylcarbamoylamino)-3-methoxypropanoic acid
CID 81076919

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,2-difluoroethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The IUPAC name of (2S)-2-(2,2-difluoroethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid (CID 112737581) is (2S)-2-(2,2-difluoroethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid.
What is the SMILES notation for (2S)-2-(2,2-difluoroethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The canonical SMILES for (2S)-2-(2,2-difluoroethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid is CC(C)(C)OC[C@H](NC(=O)NCC(F)F)C(=O)O.
What is the InChIKey of (2S)-2-(2,2-difluoroethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The InChIKey is UNLHIOJQBPYLIS-LURJTMIESA-N. The full InChI is InChI=1S/C10H18F2N2O4/c1-10(2,3)18-5-6(8(15)16)14-9(17)13-4-7(11)12/h6-7H,4-5H2,1-3H3,(H,15,16)(H2,13,14,17)/t6-/m0/s1.
What are the key properties of (2S)-2-(2,2-difluoroethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
(2S)-2-(2,2-difluoroethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid has a molecular weight of 268.26 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2-difluoroethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid is sourced from PubChem (CID 112737581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).