benzhydryl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C21H24INO4 — CID 54244350

IUPACbenzhydryl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@H](CI)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24INO4/c1-21(2,3)27-20(25)23-17(14-22)19(24)26-18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17-18H,14H2,1-3H3,(H,23,25)/t17-/m1/s1
InChIKeyQSEOETFBHPVZBE-QGZVFWFLSA-N
MW481.33 g/mol
LogP4.65
Rot. Bonds6

About benzhydryl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

benzhydryl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 54244350) has the molecular formula C21H24INO4 and a molecular weight of 481.33 g/mol. Its IUPAC name is benzhydryl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namebenzhydryl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID54244350
Molecular FormulaC21H24INO4
Molecular Weight481.33 g/mol
Exact Mass481.08
IUPAC Namebenzhydryl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@H](CI)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24INO4/c1-21(2,3)27-20(25)23-17(14-22)19(24)26-18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17-18H,14H2,1-3H3,(H,23,25)/t17-/m1/s1
InChIKeyQSEOETFBHPVZBE-QGZVFWFLSA-N
XLogP4.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.33
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14560579
benzhydryl (2R)-4-(4-acetylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 22817355
2-[4-[(3R)-4-benzhydryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutoxy]phenyl]-2-oxoacetic acid
CID 13066467
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
CID 118862902
1-O-benzhydryl 3-O-tert-butyl propanedioate
CID 71746700
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
(2Z)-2-[5-[1-amino-2-[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]-2-oxoethyl]furan-2-yl]-2-methoxyiminoacetic acid
CID 88716042
S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] ethanethioate
CID 59924169
(2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxypropanoic acid
CID 122671557
methyl 3-benzoylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 75079457
(2E)-2-[5-[1-amino-2-[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]-2-oxoethyl]thiophen-2-yl]-2-methoxyiminoacetic acid
CID 88715727
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of benzhydryl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 54244350) is benzhydryl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for benzhydryl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for benzhydryl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@H](CI)C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is QSEOETFBHPVZBE-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24INO4/c1-21(2,3)27-20(25)23-17(14-22)19(24)26-18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17-18H,14H2,1-3H3,(H,23,25)/t17-/m1/s1.
What are the key properties of benzhydryl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
benzhydryl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 481.33 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 54244350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).