methyl (2S)-2-[[(3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methylbutanoate

C25H41N3O5 — CID 169489065

IUPACmethyl (2S)-2-[[(3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(C(=O)NC(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C25H41N3O5/c1-16(2)19(22(30)32-9)27-20(21(29)28-24(3,4)5)18(15-17-13-11-10-12-14-17)26-23(31)33-25(6,7)8/h10-14,16,18-20,27H,15H2,1-9H3,(H,26,31)(H,28,29)/t18-,19-,20?/m0/s1
InChIKeyUDODHNMZYILWHP-NFBCFJMWSA-N
MW463.62 g/mol
LogP3.19
Rot. Bonds9

About methyl (2S)-2-[[(3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methylbutanoate

methyl (2S)-2-[[(3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methylbutanoate (PubChem CID 169489065) has the molecular formula C25H41N3O5 and a molecular weight of 463.62 g/mol. Its IUPAC name is methyl (2S)-2-[[(3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methylbutanoate
PubChem CID169489065
Molecular FormulaC25H41N3O5
Molecular Weight463.62 g/mol
Exact Mass463.30
IUPAC Namemethyl (2S)-2-[[(3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(C(=O)NC(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C25H41N3O5/c1-16(2)19(22(30)32-9)27-20(21(29)28-24(3,4)5)18(15-17-13-11-10-12-14-17)26-23(31)33-25(6,7)8/h10-14,16,18-20,27H,15H2,1-9H3,(H,26,31)(H,28,29)/t18-,19-,20?/m0/s1
InChIKeyUDODHNMZYILWHP-NFBCFJMWSA-N
XLogP3.19
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[(3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 10577917
methyl 3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 577450
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
benzyl (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-3-methylbutanoate
CID 11059968
methyl (2S)-3-methyl-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamoylamino]butanoate
CID 16680416
methyl (2R,3S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoate
CID 124722994
methyl (2R,3R)-3-hydroxy-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoate
CID 7073093
benzyl N-[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 3011040
tert-butyl N-[(2S,3S,5R)-6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70048025
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
methyl (2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 139813710
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methylbutanoate (CID 169489065) is methyl (2S)-2-[[(3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(C(=O)NC(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methylbutanoate?
The InChIKey is UDODHNMZYILWHP-NFBCFJMWSA-N. The full InChI is InChI=1S/C25H41N3O5/c1-16(2)19(22(30)32-9)27-20(21(29)28-24(3,4)5)18(15-17-13-11-10-12-14-17)26-23(31)33-25(6,7)8/h10-14,16,18-20,27H,15H2,1-9H3,(H,26,31)(H,28,29)/t18-,19-,20?/m0/s1.
What are the key properties of methyl (2S)-2-[[(3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methylbutanoate has a molecular weight of 463.62 g/mol, XLogP of 3.19, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 169489065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).