methyl (2S)-3-amino-2-(3,3,3-trifluoropropoxycarbonylamino)propanoate

C8H13F3N2O4 — CID 10491407

IUPACmethyl (2S)-3-amino-2-(3,3,3-trifluoropropoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](CN)NC(=O)OCCC(F)(F)F
InChIInChI=1S/C8H13F3N2O4/c1-16-6(14)5(4-12)13-7(15)17-3-2-8(9,10)11/h5H,2-4,12H2,1H3,(H,13,15)/t5-/m0/s1
InChIKeyLJVYQYHYDPSHDV-YFKPBYRVSA-N
MW258.20 g/mol
LogP0.17
Rot. Bonds5

About methyl (2S)-3-amino-2-(3,3,3-trifluoropropoxycarbonylamino)propanoate

methyl (2S)-3-amino-2-(3,3,3-trifluoropropoxycarbonylamino)propanoate (PubChem CID 10491407) has the molecular formula C8H13F3N2O4 and a molecular weight of 258.20 g/mol. Its IUPAC name is methyl (2S)-3-amino-2-(3,3,3-trifluoropropoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-amino-2-(3,3,3-trifluoropropoxycarbonylamino)propanoate
PubChem CID10491407
Molecular FormulaC8H13F3N2O4
Molecular Weight258.20 g/mol
Exact Mass258.08
IUPAC Namemethyl (2S)-3-amino-2-(3,3,3-trifluoropropoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](CN)NC(=O)OCCC(F)(F)F
InChIInChI=1S/C8H13F3N2O4/c1-16-6(14)5(4-12)13-7(15)17-3-2-8(9,10)11/h5H,2-4,12H2,1H3,(H,13,15)/t5-/m0/s1
InChIKeyLJVYQYHYDPSHDV-YFKPBYRVSA-N
XLogP0.17
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-3-amino-2-(3,3,3-trifluoropropoxycarbonylamino)propanoate 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

methyl (2S)-3-amino-2-(propan-2-yloxycarbonylamino)propanoate
CID 87499575
3-amino-2-(propoxycarbonylamino)propanoic acid
CID 54022488
methyl (2R)-2-(butoxycarbonylamino)butanoate
CID 137445344
methyl 2-(butoxycarbonylamino)-3-hydroxypropanoate
CID 87374830
ethane;methyl 3-amino-2-(methylamino)propanoate
CID 142001160
methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 14036587
3,3,3-trifluoropropyl carbamate
CID 3768992
2,2,2-trifluoroethyl N-[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 61068823
methyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride
CID 44717559
methyl (2S)-3-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoate
CID 163557686
methyl 2-[(3-amino-1-methoxy-1-oxopropan-2-yl)amino]-4-methylpentanoate
CID 23573227
methyl (2R)-2-amino-6,6,6-trifluorohexanoate
CID 122585346

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-amino-2-(3,3,3-trifluoropropoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-amino-2-(3,3,3-trifluoropropoxycarbonylamino)propanoate (CID 10491407) is methyl (2S)-3-amino-2-(3,3,3-trifluoropropoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-amino-2-(3,3,3-trifluoropropoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-amino-2-(3,3,3-trifluoropropoxycarbonylamino)propanoate is COC(=O)[C@H](CN)NC(=O)OCCC(F)(F)F.
What is the InChIKey of methyl (2S)-3-amino-2-(3,3,3-trifluoropropoxycarbonylamino)propanoate?
The InChIKey is LJVYQYHYDPSHDV-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H13F3N2O4/c1-16-6(14)5(4-12)13-7(15)17-3-2-8(9,10)11/h5H,2-4,12H2,1H3,(H,13,15)/t5-/m0/s1.
What are the key properties of methyl (2S)-3-amino-2-(3,3,3-trifluoropropoxycarbonylamino)propanoate?
methyl (2S)-3-amino-2-(3,3,3-trifluoropropoxycarbonylamino)propanoate has a molecular weight of 258.20 g/mol, XLogP of 0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-amino-2-(3,3,3-trifluoropropoxycarbonylamino)propanoate is sourced from PubChem (CID 10491407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).