benzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate

C20H29N3O6 — CID 129388330

IUPACbenzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C20H29N3O6/c1-13(22-19(27)29-20(2,3)4)17(25)23-15(10-11-16(21)24)18(26)28-12-14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3,(H2,21,24)(H,22,27)(H,23,25)/t13-,15+/m1/s1
InChIKeyGNNHDHBJACNYCR-HIFRSBDPSA-N
MW407.47 g/mol
LogP1.39
Rot. Bonds9

About benzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate

benzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate (PubChem CID 129388330) has the molecular formula C20H29N3O6 and a molecular weight of 407.47 g/mol. Its IUPAC name is benzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
PubChem CID129388330
Molecular FormulaC20H29N3O6
Molecular Weight407.47 g/mol
Exact Mass407.21
IUPAC Namebenzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C20H29N3O6/c1-13(22-19(27)29-20(2,3)4)17(25)23-15(10-11-16(21)24)18(26)28-12-14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3,(H2,21,24)(H,22,27)(H,23,25)/t13-,15+/m1/s1
InChIKeyGNNHDHBJACNYCR-HIFRSBDPSA-N
XLogP1.39
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate with MolForge

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Related Compounds

benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
benzyl (4S)-5-amino-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 7289349
5-O-benzyl 1-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanedioate
CID 118896855
(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 11036964
benzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate
CID 70626757
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
benzyl (2S)-5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10250236
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 175819013
dibenzyl (2S)-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate
CID 67675694
benzyl (2R)-5-[[(2S)-3-(2-imino-3-methoxy-3-oxopropoxy)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 144998816
benzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate
CID 10557144

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate?
The IUPAC name of benzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate (CID 129388330) is benzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate.
What is the SMILES notation for benzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate?
The canonical SMILES for benzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate is C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate?
The InChIKey is GNNHDHBJACNYCR-HIFRSBDPSA-N. The full InChI is InChI=1S/C20H29N3O6/c1-13(22-19(27)29-20(2,3)4)17(25)23-15(10-11-16(21)24)18(26)28-12-14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3,(H2,21,24)(H,22,27)(H,23,25)/t13-,15+/m1/s1.
What are the key properties of benzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate?
benzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate has a molecular weight of 407.47 g/mol, XLogP of 1.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 129388330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).