tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-phosphonooxybutan-2-yl]amino]pentan-2-yl]carbamate

C21H33N2O8P — CID 22873502

IUPACtert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-phosphonooxybutan-2-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)COP(=O)(O)O
InChIInChI=1S/C21H33N2O8P/c1-14(2)11-17(23-20(26)31-21(3,4)5)19(25)22-16(12-15-9-7-6-8-10-15)18(24)13-30-32(27,28)29/h6-10,14,16-17H,11-13H2,1-5H3,(H,22,25)(H,23,26)(H2,27,28,29)/t16-,17-/m0/s1
InChIKeyIGZCBHIPTPLDTH-IRXDYDNUSA-N
MW472.48 g/mol
LogP2.33
Rot. Bonds11

About tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-phosphonooxybutan-2-yl]amino]pentan-2-yl]carbamate

tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-phosphonooxybutan-2-yl]amino]pentan-2-yl]carbamate (PubChem CID 22873502) has the molecular formula C21H33N2O8P and a molecular weight of 472.48 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-phosphonooxybutan-2-yl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-phosphonooxybutan-2-yl]amino]pentan-2-yl]carbamate
PubChem CID22873502
Molecular FormulaC21H33N2O8P
Molecular Weight472.48 g/mol
Exact Mass472.20
IUPAC Nametert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-phosphonooxybutan-2-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)COP(=O)(O)O
InChIInChI=1S/C21H33N2O8P/c1-14(2)11-17(23-20(26)31-21(3,4)5)19(25)22-16(12-15-9-7-6-8-10-15)18(24)13-30-32(27,28)29/h6-10,14,16-17H,11-13H2,1-5H3,(H,22,25)(H,23,26)(H2,27,28,29)/t16-,17-/m0/s1
InChIKeyIGZCBHIPTPLDTH-IRXDYDNUSA-N
XLogP2.33
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10834469
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
tert-butyl N-[(2S)-1-[[(2S)-4-[bis(2-cyclohexylethoxy)phosphoryloxy]-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 57137896
(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
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-[[(2R)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68743989
(2S)-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 170900520
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
tert-butyl N-[(2S)-1-[[(3S)-1-(methoxyamino)-5-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102505974

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-phosphonooxybutan-2-yl]amino]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-phosphonooxybutan-2-yl]amino]pentan-2-yl]carbamate (CID 22873502) is tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-phosphonooxybutan-2-yl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-phosphonooxybutan-2-yl]amino]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-phosphonooxybutan-2-yl]amino]pentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)COP(=O)(O)O.
What is the InChIKey of tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-phosphonooxybutan-2-yl]amino]pentan-2-yl]carbamate?
The InChIKey is IGZCBHIPTPLDTH-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H33N2O8P/c1-14(2)11-17(23-20(26)31-21(3,4)5)19(25)22-16(12-15-9-7-6-8-10-15)18(24)13-30-32(27,28)29/h6-10,14,16-17H,11-13H2,1-5H3,(H,22,25)(H,23,26)(H2,27,28,29)/t16-,17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-phosphonooxybutan-2-yl]amino]pentan-2-yl]carbamate?
tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-phosphonooxybutan-2-yl]amino]pentan-2-yl]carbamate has a molecular weight of 472.48 g/mol, XLogP of 2.33, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-phosphonooxybutan-2-yl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 22873502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).