tert-butyl N-[(2S)-1-[[(2R)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C22H35N3O5 — CID 68743989

IUPACtert-butyl N-[(2S)-1-[[(2R)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCO
InChIInChI=1S/C22H35N3O5/c1-15(2)13-17(19(27)23-11-12-26)24-20(28)18(14-16-9-7-6-8-10-16)25-21(29)30-22(3,4)5/h6-10,15,17-18,26H,11-14H2,1-5H3,(H,23,27)(H,24,28)(H,25,29)/t17-,18+/m1/s1
InChIKeyZGCFKGMLYZOAND-MSOLQXFVSA-N
MW421.54 g/mol
LogP1.76
Rot. Bonds10

About tert-butyl N-[(2S)-1-[[(2R)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2R)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 68743989) has the molecular formula C22H35N3O5 and a molecular weight of 421.54 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2R)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2R)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID68743989
Molecular FormulaC22H35N3O5
Molecular Weight421.54 g/mol
Exact Mass421.26
IUPAC Nametert-butyl N-[(2S)-1-[[(2R)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCO
InChIInChI=1S/C22H35N3O5/c1-15(2)13-17(19(27)23-11-12-26)24-20(28)18(14-16-9-7-6-8-10-16)25-21(29)30-22(3,4)5/h6-10,15,17-18,26H,11-14H2,1-5H3,(H,23,27)(H,24,28)(H,25,29)/t17-,18+/m1/s1
InChIKeyZGCFKGMLYZOAND-MSOLQXFVSA-N
XLogP1.76
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68743211
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 129449929
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
tert-butyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 40793871
tert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15030956
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl N-[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10834469
tert-butyl N-[(2S)-1-[[2-[[2-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 98276892
(2S)-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 170900520
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 68743989) is tert-butyl N-[(2S)-1-[[(2R)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2R)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2R)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCO.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2R)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is ZGCFKGMLYZOAND-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H35N3O5/c1-15(2)13-17(19(27)23-11-12-26)24-20(28)18(14-16-9-7-6-8-10-16)25-21(29)30-22(3,4)5/h6-10,15,17-18,26H,11-14H2,1-5H3,(H,23,27)(H,24,28)(H,25,29)/t17-,18+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2R)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2R)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 421.54 g/mol, XLogP of 1.76, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2R)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 68743989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).