tert-butyl (2S,4R)-4-hydroxy-2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxycarbonylamino)pentanoate

C22H32N2O7 — CID 142841446

IUPACtert-butyl (2S,4R)-4-hydroxy-2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(C)(C)OC(=O)[C@@](C[C@@H](O)CNC(=O)OCc1ccccc1)(N=C=O)OC(C)(C)C
InChIInChI=1S/C22H32N2O7/c1-20(2,3)30-18(27)22(24-15-25,31-21(4,5)6)12-17(26)13-23-19(28)29-14-16-10-8-7-9-11-16/h7-11,17,26H,12-14H2,1-6H3,(H,23,28)/t17-,22+/m1/s1
InChIKeyZIUDDBWHGBWHAI-VGSWGCGISA-N
MW436.51 g/mol
LogP2.85
Rot. Bonds9

About tert-butyl (2S,4R)-4-hydroxy-2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxycarbonylamino)pentanoate

tert-butyl (2S,4R)-4-hydroxy-2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 142841446) has the molecular formula C22H32N2O7 and a molecular weight of 436.51 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-hydroxy-2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-hydroxy-2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxycarbonylamino)pentanoate
PubChem CID142841446
Molecular FormulaC22H32N2O7
Molecular Weight436.51 g/mol
Exact Mass436.22
IUPAC Nametert-butyl (2S,4R)-4-hydroxy-2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(C)(C)OC(=O)[C@@](C[C@@H](O)CNC(=O)OCc1ccccc1)(N=C=O)OC(C)(C)C
InChIInChI=1S/C22H32N2O7/c1-20(2,3)30-18(27)22(24-15-25,31-21(4,5)6)12-17(26)13-23-19(28)29-14-16-10-8-7-9-11-16/h7-11,17,26H,12-14H2,1-6H3,(H,23,28)/t17-,22+/m1/s1
InChIKeyZIUDDBWHGBWHAI-VGSWGCGISA-N
XLogP2.85
TPSA123.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze tert-butyl (2S,4R)-4-hydroxy-2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxycarbonylamino)pentanoate with MolForge

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Related Compounds

tert-butyl (2R)-2-isocyanato-2-(phenylmethoxycarbonylamino)propanoate
CID 57319144
ethyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 100985516
tert-butyl 4-(phenylmethoxycarbonylamino)-3-(prop-2-enylamino)butanoate
CID 101273150
ditert-butyl 2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate
CID 175793762
tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1-(phenylmethoxycarbonylamino)propan-2-yl]amino]acetate
CID 23510759
benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 122173606
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
benzyl N-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 86731691
benzyl N-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 129410534
benzyl (2R)-2-[(2-methylpropan-2-yl)oxy]-3-(phenylmethoxycarbonylamino)propanoate
CID 153440550
benzyl N-[2-[[(E,4R)-4-hydroxypent-2-enoyl]amino]ethyl]carbamate
CID 118487615

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-hydroxy-2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of tert-butyl (2S,4R)-4-hydroxy-2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxycarbonylamino)pentanoate (CID 142841446) is tert-butyl (2S,4R)-4-hydroxy-2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for tert-butyl (2S,4R)-4-hydroxy-2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for tert-butyl (2S,4R)-4-hydroxy-2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxycarbonylamino)pentanoate is CC(C)(C)OC(=O)[C@@](C[C@@H](O)CNC(=O)OCc1ccccc1)(N=C=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-4-hydroxy-2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is ZIUDDBWHGBWHAI-VGSWGCGISA-N. The full InChI is InChI=1S/C22H32N2O7/c1-20(2,3)30-18(27)22(24-15-25,31-21(4,5)6)12-17(26)13-23-19(28)29-14-16-10-8-7-9-11-16/h7-11,17,26H,12-14H2,1-6H3,(H,23,28)/t17-,22+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-hydroxy-2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxycarbonylamino)pentanoate?
tert-butyl (2S,4R)-4-hydroxy-2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 436.51 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-hydroxy-2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 142841446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).