benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

C18H26N2O5 — CID 13369189

IUPACbenzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H26N2O5/c1-12(20-17(23)25-18(3,4)5)15(21)19-13(2)16(22)24-11-14-9-7-6-8-10-14/h6-10,12-13H,11H2,1-5H3,(H,19,21)(H,20,23)/t12-,13+/m1/s1
InChIKeyVXUVNSBXLFFECZ-OLZOCXBDSA-N
MW350.42 g/mol
LogP2.15
Rot. Bonds6

About benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (PubChem CID 13369189) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
PubChem CID13369189
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Namebenzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H26N2O5/c1-12(20-17(23)25-18(3,4)5)15(21)19-13(2)16(22)24-11-14-9-7-6-8-10-14/h6-10,12-13H,11H2,1-5H3,(H,19,21)(H,20,23)/t12-,13+/m1/s1
InChIKeyVXUVNSBXLFFECZ-OLZOCXBDSA-N
XLogP2.15
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate with MolForge

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Related Compounds

tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate
CID 46210859
benzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 129388330
benzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate
CID 70626757
2-(phenylmethoxycarbonylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156835535
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10980600
benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propyl]sulfanylpropanoate
CID 11193138
(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 11036964
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 (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
5-O-benzyl 1-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanedioate
CID 118896855

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (CID 13369189) is benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is C[C@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The InChIKey is VXUVNSBXLFFECZ-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-12(20-17(23)25-18(3,4)5)15(21)19-13(2)16(22)24-11-14-9-7-6-8-10-14/h6-10,12-13H,11H2,1-5H3,(H,19,21)(H,20,23)/t12-,13+/m1/s1.
What are the key properties of benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate has a molecular weight of 350.42 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is sourced from PubChem (CID 13369189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).