benzyl (2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid

C20H21F3N2O6 — CID 134608665

IUPACbenzyl (2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid
SMILESN[C@H](CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N2O4.C2HF3O2/c19-16(17(21)23-12-14-7-3-1-4-8-14)11-20-18(22)24-13-15-9-5-2-6-10-15;3-2(4,5)1(6)7/h1-10,16H,11-13,19H2,(H,20,22);(H,6,7)/t16-;/m1./s1
InChIKeyBBRYWZXJGDNXGD-PKLMIRHRSA-N
MW442.39 g/mol
LogP2.62
Rot. Bonds7

About benzyl (2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid

benzyl (2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid (PubChem CID 134608665) has the molecular formula C20H21F3N2O6 and a molecular weight of 442.39 g/mol. Its IUPAC name is benzyl (2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl (2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid
PubChem CID134608665
Molecular FormulaC20H21F3N2O6
Molecular Weight442.39 g/mol
Exact Mass442.14
IUPAC Namebenzyl (2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid
SMILESN[C@H](CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N2O4.C2HF3O2/c19-16(17(21)23-12-14-7-3-1-4-8-14)11-20-18(22)24-13-15-9-5-2-6-10-15;3-2(4,5)1(6)7/h1-10,16H,11-13,19H2,(H,20,22);(H,6,7)/t16-;/m1./s1
InChIKeyBBRYWZXJGDNXGD-PKLMIRHRSA-N
XLogP2.62
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl (2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic 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

benzyl N-[(2S)-2-aminopropyl]carbamate;2,2,2-trifluoroacetic acid
CID 172757752
benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 122173606
benzyl 2-amino-3-[(2-amino-3-oxo-3-phenylmethoxypropyl)amino]propanoate
CID 57084222
benzyl N-(2-amino-3,3-difluoropropyl)carbamate
CID 86731696
benzyl (2R)-2-amino-3-(methylamino)propanoate
CID 95383646
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146
benzyl N-[(2-amino-4-methylpentanoyl)amino]carbamate;2,2,2-trifluoroacetic acid
CID 91976579
benzyl N-(2-amino-2-phenylethyl)carbamate
CID 19016786
(2S)-2-fluoro-3-(phenylmethoxycarbonylamino)propanoic acid
CID 14683731
benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate
CID 45036579

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl (2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid (CID 134608665) is benzyl (2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl (2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl (2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid is N[C@H](CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of benzyl (2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is BBRYWZXJGDNXGD-PKLMIRHRSA-N. The full InChI is InChI=1S/C18H20N2O4.C2HF3O2/c19-16(17(21)23-12-14-7-3-1-4-8-14)11-20-18(22)24-13-15-9-5-2-6-10-15;3-2(4,5)1(6)7/h1-10,16H,11-13,19H2,(H,20,22);(H,6,7)/t16-;/m1./s1.
What are the key properties of benzyl (2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid?
benzyl (2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 442.39 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134608665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).