benzyl (2S)-2-[[(2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-methylbutanoyl]amino]propanoate

C18H26N2O5 — CID 22859676

IUPACbenzyl (2S)-2-[[(2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-methylbutanoyl]amino]propanoate
SMILESCOC(=O)CN[C@H](C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C18H26N2O5/c1-12(2)16(19-10-15(21)24-4)17(22)20-13(3)18(23)25-11-14-8-6-5-7-9-14/h5-9,12-13,16,19H,10-11H2,1-4H3,(H,20,22)/t13-,16-/m0/s1
InChIKeyVCDNPRNHFLOOGA-BBRMVZONSA-N
MW350.42 g/mol
LogP1.02
Rot. Bonds9

About benzyl (2S)-2-[[(2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-methylbutanoyl]amino]propanoate

benzyl (2S)-2-[[(2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-methylbutanoyl]amino]propanoate (PubChem CID 22859676) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-methylbutanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-methylbutanoyl]amino]propanoate
PubChem CID22859676
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Namebenzyl (2S)-2-[[(2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-methylbutanoyl]amino]propanoate
SMILESCOC(=O)CN[C@H](C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C18H26N2O5/c1-12(2)16(19-10-15(21)24-4)17(22)20-13(3)18(23)25-11-14-8-6-5-7-9-14/h5-9,12-13,16,19H,10-11H2,1-4H3,(H,20,22)/t13-,16-/m0/s1
InChIKeyVCDNPRNHFLOOGA-BBRMVZONSA-N
XLogP1.02
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl (2S)-2-[[(2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-methylbutanoyl]amino]propanoate with MolForge

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Related Compounds

benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
methyl 3-methyl-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate
CID 22910332
benzyl (2S)-2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoyl]amino]propanoate
CID 69333311
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)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoate
CID 146569172
benzyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate
CID 102036636
(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]butanoic acid
CID 102425705
butane;methyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate;molecular hydrogen
CID 169191947
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
CID 16742166
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
methyl 2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
CID 13372687
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;hydrochloride
CID 16742165

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-methylbutanoyl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-methylbutanoyl]amino]propanoate (CID 22859676) is benzyl (2S)-2-[[(2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-methylbutanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-methylbutanoyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-methylbutanoyl]amino]propanoate is COC(=O)CN[C@H](C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-methylbutanoyl]amino]propanoate?
The InChIKey is VCDNPRNHFLOOGA-BBRMVZONSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-12(2)16(19-10-15(21)24-4)17(22)20-13(3)18(23)25-11-14-8-6-5-7-9-14/h5-9,12-13,16,19H,10-11H2,1-4H3,(H,20,22)/t13-,16-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-methylbutanoyl]amino]propanoate?
benzyl (2S)-2-[[(2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-methylbutanoyl]amino]propanoate has a molecular weight of 350.42 g/mol, XLogP of 1.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-methylbutanoyl]amino]propanoate is sourced from PubChem (CID 22859676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).