benzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate

C19H27N3O6 — CID 70626757

IUPACbenzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C19H27N3O6/c1-12(21-18(26)28-19(2,3)4)17(25)22-14(16(20)24)10-15(23)27-11-13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3,(H2,20,24)(H,21,26)(H,22,25)/t12-,14+/m0/s1
InChIKeyMIDLROFJZJYNOM-GXTWGEPZSA-N
MW393.44 g/mol
LogP1.00
Rot. Bonds8

About benzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate

benzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate (PubChem CID 70626757) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is benzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate
PubChem CID70626757
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Namebenzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C19H27N3O6/c1-12(21-18(26)28-19(2,3)4)17(25)22-14(16(20)24)10-15(23)27-11-13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3,(H2,20,24)(H,21,26)(H,22,25)/t12-,14+/m0/s1
InChIKeyMIDLROFJZJYNOM-GXTWGEPZSA-N
XLogP1.00
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

benzyl (4S)-5-amino-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 7289349
benzyl (3R)-4-amino-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate
CID 70618534
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 11036964
5-O-benzyl 1-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanedioate
CID 118896855
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10980600
benzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 129388330
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 10088509
dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
CID 4086871
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
benzyl 4-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 5322360

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate?
The IUPAC name of benzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate (CID 70626757) is benzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate.
What is the SMILES notation for benzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate?
The canonical SMILES for benzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate is C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate?
The InChIKey is MIDLROFJZJYNOM-GXTWGEPZSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-12(21-18(26)28-19(2,3)4)17(25)22-14(16(20)24)10-15(23)27-11-13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3,(H2,20,24)(H,21,26)(H,22,25)/t12-,14+/m0/s1.
What are the key properties of benzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate?
benzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate has a molecular weight of 393.44 g/mol, XLogP of 1.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate is sourced from PubChem (CID 70626757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).