methyl (2R)-2-amino-2-[benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate

C22H35N3O5 — CID 132581418

IUPACmethyl (2R)-2-amino-2-[benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
SMILESCOC(=O)[C@](C)(N)N(Cc1ccccc1)C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H35N3O5/c1-15(2)13-17(24-20(28)30-21(3,4)5)18(26)25(22(6,23)19(27)29-7)14-16-11-9-8-10-12-16/h8-12,15,17H,13-14,23H2,1-7H3,(H,24,28)/t17-,22+/m0/s1
InChIKeyGWJREXXWQRNDAF-HTAPYJJXSA-N
MW421.54 g/mol
LogP2.80
Rot. Bonds8

About methyl (2R)-2-amino-2-[benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate

methyl (2R)-2-amino-2-[benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate (PubChem CID 132581418) has the molecular formula C22H35N3O5 and a molecular weight of 421.54 g/mol. Its IUPAC name is methyl (2R)-2-amino-2-[benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-2-[benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
PubChem CID132581418
Molecular FormulaC22H35N3O5
Molecular Weight421.54 g/mol
Exact Mass421.26
IUPAC Namemethyl (2R)-2-amino-2-[benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
SMILESCOC(=O)[C@](C)(N)N(Cc1ccccc1)C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H35N3O5/c1-15(2)13-17(24-20(28)30-21(3,4)5)18(26)25(22(6,23)19(27)29-7)14-16-11-9-8-10-12-16/h8-12,15,17H,13-14,23H2,1-7H3,(H,24,28)/t17-,22+/m0/s1
InChIKeyGWJREXXWQRNDAF-HTAPYJJXSA-N
XLogP2.80
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R)-1-[benzyl-[(2S)-1,2-diamino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 132581420
methyl (2S)-2-amino-2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 132581423
2-[benzyl-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexyl]amino]acetic acid
CID 163245957
tert-butyl N-[1-[[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-benzylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 70049294
tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 127261982
benzyl (2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
CID 46176401
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
benzyl N-[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 162739094
benzyl N-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
CID 175450786
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045929
methyl (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 14560184

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-2-[benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-amino-2-[benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate (CID 132581418) is methyl (2R)-2-amino-2-[benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-amino-2-[benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-amino-2-[benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate is COC(=O)[C@](C)(N)N(Cc1ccccc1)C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-2-amino-2-[benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?
The InChIKey is GWJREXXWQRNDAF-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H35N3O5/c1-15(2)13-17(24-20(28)30-21(3,4)5)18(26)25(22(6,23)19(27)29-7)14-16-11-9-8-10-12-16/h8-12,15,17H,13-14,23H2,1-7H3,(H,24,28)/t17-,22+/m0/s1.
What are the key properties of methyl (2R)-2-amino-2-[benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?
methyl (2R)-2-amino-2-[benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate has a molecular weight of 421.54 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-2-[benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate is sourced from PubChem (CID 132581418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).