tert-butyl (2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]propanoate

C17H26N2O3 — CID 175893228

IUPACtert-butyl (2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]propanoate
SMILESC[C@H](NCc1ccccc1)C(=O)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O3/c1-12(18-11-14-9-7-6-8-10-14)15(20)19-13(2)16(21)22-17(3,4)5/h6-10,12-13,18H,11H2,1-5H3,(H,19,20)/t12-,13-/m0/s1
InChIKeyQFJUPCSDWZEAGN-STQMWFEESA-N
MW306.41 g/mol
LogP2.01
Rot. Bonds6

About tert-butyl (2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]propanoate

tert-butyl (2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]propanoate (PubChem CID 175893228) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]propanoate
PubChem CID175893228
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]propanoate
SMILESC[C@H](NCc1ccccc1)C(=O)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O3/c1-12(18-11-14-9-7-6-8-10-14)15(20)19-13(2)16(21)22-17(3,4)5/h6-10,12-13,18H,11H2,1-5H3,(H,19,20)/t12-,13-/m0/s1
InChIKeyQFJUPCSDWZEAGN-STQMWFEESA-N
XLogP2.01
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
tert-butyl (2S)-2-[(2-chloro-3-phenylpropanoyl)amino]propanoate
CID 101443573
benzyl (2S)-2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoyl]amino]propanoate
CID 69333311
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
tert-butyl 2-[(4-ethylphenyl)methylamino]propanoate
CID 70950358
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 175818878
tert-butyl (2R)-4-(benzylamino)-2-methylbutanoate
CID 134965842
tert-butyl (2R)-2-benzamidopropanoate
CID 81004223
tert-butyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoate
CID 91979566
ethane;methyl 2-(benzylamino)propanoate
CID 91349755
tert-butyl 2-[[4-(2-methylbutan-2-yl)phenyl]methylamino]propanoate
CID 71192096

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]propanoate (CID 175893228) is tert-butyl (2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]propanoate is C[C@H](NCc1ccccc1)C(=O)N[C@@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]propanoate?
The InChIKey is QFJUPCSDWZEAGN-STQMWFEESA-N. The full InChI is InChI=1S/C17H26N2O3/c1-12(18-11-14-9-7-6-8-10-14)15(20)19-13(2)16(21)22-17(3,4)5/h6-10,12-13,18H,11H2,1-5H3,(H,19,20)/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]propanoate?
tert-butyl (2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]propanoate has a molecular weight of 306.41 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]propanoate is sourced from PubChem (CID 175893228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).