tert-butyl-[(3R)-4-iodo-3-(phenylmethoxycarbonylamino)butyl]carbamic acid

C17H25IN2O4 — CID 69437729

IUPACtert-butyl-[(3R)-4-iodo-3-(phenylmethoxycarbonylamino)butyl]carbamic acid
SMILESCC(C)(C)N(CC[C@H](CI)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H25IN2O4/c1-17(2,3)20(16(22)23)10-9-14(11-18)19-15(21)24-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,19,21)(H,22,23)/t14-/m1/s1
InChIKeyFGIISNXUVYWWKZ-CQSZACIVSA-N
MW448.30 g/mol
LogP3.88
Rot. Bonds7

About tert-butyl-[(3R)-4-iodo-3-(phenylmethoxycarbonylamino)butyl]carbamic acid

tert-butyl-[(3R)-4-iodo-3-(phenylmethoxycarbonylamino)butyl]carbamic acid (PubChem CID 69437729) has the molecular formula C17H25IN2O4 and a molecular weight of 448.30 g/mol. Its IUPAC name is tert-butyl-[(3R)-4-iodo-3-(phenylmethoxycarbonylamino)butyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3R)-4-iodo-3-(phenylmethoxycarbonylamino)butyl]carbamic acid
PubChem CID69437729
Molecular FormulaC17H25IN2O4
Molecular Weight448.30 g/mol
Exact Mass448.09
IUPAC Nametert-butyl-[(3R)-4-iodo-3-(phenylmethoxycarbonylamino)butyl]carbamic acid
SMILESCC(C)(C)N(CC[C@H](CI)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H25IN2O4/c1-17(2,3)20(16(22)23)10-9-14(11-18)19-15(21)24-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,19,21)(H,22,23)/t14-/m1/s1
InChIKeyFGIISNXUVYWWKZ-CQSZACIVSA-N
XLogP3.88
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.30
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(3R)-4-hydroxy-3-(phenylmethoxycarbonylamino)butyl]carbamic acid
CID 69440258
benzyl N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 59008227
benzyl N-[(2S)-1-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 135063763
benzyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 11631115
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929
tert-butyl 5-hydroxy-4-(phenylmethoxycarbonylamino)pentanoate
CID 23434416
6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 130469519
4-[3-aminopropyl(phenylmethoxycarbonyl)amino]butyl-[4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamic acid
CID 67268995
benzyl N-(4-hydroxy-4-methylpentan-2-yl)carbamate
CID 131182059
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
5-hydroxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 129219869
benzyl N-(1-aminobutan-2-yl)carbamate;hydrochloride
CID 45072684

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R)-4-iodo-3-(phenylmethoxycarbonylamino)butyl]carbamic acid?
The IUPAC name of tert-butyl-[(3R)-4-iodo-3-(phenylmethoxycarbonylamino)butyl]carbamic acid (CID 69437729) is tert-butyl-[(3R)-4-iodo-3-(phenylmethoxycarbonylamino)butyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3R)-4-iodo-3-(phenylmethoxycarbonylamino)butyl]carbamic acid?
The canonical SMILES for tert-butyl-[(3R)-4-iodo-3-(phenylmethoxycarbonylamino)butyl]carbamic acid is CC(C)(C)N(CC[C@H](CI)NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of tert-butyl-[(3R)-4-iodo-3-(phenylmethoxycarbonylamino)butyl]carbamic acid?
The InChIKey is FGIISNXUVYWWKZ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H25IN2O4/c1-17(2,3)20(16(22)23)10-9-14(11-18)19-15(21)24-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,19,21)(H,22,23)/t14-/m1/s1.
What are the key properties of tert-butyl-[(3R)-4-iodo-3-(phenylmethoxycarbonylamino)butyl]carbamic acid?
tert-butyl-[(3R)-4-iodo-3-(phenylmethoxycarbonylamino)butyl]carbamic acid has a molecular weight of 448.30 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R)-4-iodo-3-(phenylmethoxycarbonylamino)butyl]carbamic acid is sourced from PubChem (CID 69437729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).